3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 417925
• 分子式: C33H41ClN4O3
• 平均质量: 577.15664
• 单一同位素质量: 576.28671887
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)NCCc2ncccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)NCCc1ccccn1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C33H41ClN4O3/c1-40-31-19-25-13-18-38(23-27(25)20-32(31)41-2)30-14-17-37(21-24-6-9-28(34)10-7-24)22-26(30)8-11-33(39)36-16-12-29-5-3-4-15-35-29/h3-7,9-10,15,19-20,26,30H,8,11-14,16-18,21-23H2,1-2H3,(H,36,39)/t26-,30+/m0/s1
• InChIKey: PXMJADQVOFCJFQ-FREGXXQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.540968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13878919
• LogD (pH = 7.4): 2.7285933
• Log P: 4.2847505
• 摩尔折射率: 164.3408 cm^3
• 极化性: 64.016685 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.54
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9