3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 820346
• 分子式: C30H40ClN3O4
• 平均质量: 542.1093
• 单一同位素质量: 541.27073446
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccc(Cl)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H40ClN3O4/c1-36-28-17-23-9-12-34(21-25(23)18-29(28)37-2)30(35)8-5-24-20-32(19-22-3-6-26(31)7-4-22)11-10-27(24)33-13-15-38-16-14-33/h3-4,6-7,17-18,24,27H,5,8-16,19-21H2,1-2H3/t24-,27+/m0/s1
• InChIKey: MYHGFQVAEYAJMB-RPLLCQBOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-{3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.01098583
• LogD (pH = 7.4): 2.3419294
• Log P: 3.4646406
• 摩尔折射率: 151.6791 cm^3
• 极化性: 59.04735 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.67
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 6