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

• ChemBase编号: 623484
• 分子式: C28H36ClN3O2
• 平均质量: 482.05734
• 单一同位素质量: 481.24960509
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2c(Cl)cccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C28H36ClN3O2/c29-26-8-4-3-7-24(26)19-30-13-12-27(31-15-17-34-18-16-31)25(20-30)9-10-28(33)32-14-11-22-5-1-2-6-23(22)21-32/h1-8,25,27H,9-21H2/t25-,27+/m0/s1
• InChIKey: FMULAFSFCCIKHF-AHKZPQOWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34359834
• LogD (pH = 7.4): 2.6593618
• Log P: 3.7799833
• 摩尔折射率: 138.7527 cm^3
• 极化性: 54.01474 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.06
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6