3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide

• ChemBase编号: 332312
• 分子式: C20H32ClN3O2
• 平均质量: 381.93998
• 单一同位素质量: 381.21830496
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc(Cl)ccc1)N(C)C)CCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H32ClN3O2/c1-23(2)19-9-11-24(14-16-5-4-6-18(21)13-16)15-17(19)7-8-20(25)22-10-12-26-3/h4-6,13,17,19H,7-12,14-15H2,1-3H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: JFNLUFZZNGEVRH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(dimethylamino)-3-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.618102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.449107
• LogD (pH = 7.4): -0.6681521
• Log P: 1.9634705
• 摩尔折射率: 107.9028 cm^3
• 极化性: 42.193672 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.91
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7