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

• ChemBase编号: 330744
• 分子式: C27H37ClN4O2
• 平均质量: 485.06128
• 单一同位素质量: 484.26050412
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1cc(N(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N(C)C)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H37ClN4O2/c1-30(2)25-5-3-4-24(18-25)29-27(33)11-8-22-20-31(19-21-6-9-23(28)10-7-21)13-12-26(22)32-14-16-34-17-15-32/h3-7,9-10,18,22,26H,8,11-17,19-20H2,1-2H3,(H,29,33)/t22-,26+/m0/s1
• InChIKey: WGEGHQQIPZRSJK-BKMJKUGQSA-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]-N-[3-(dimethylamino)phenyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[3-(dimethylamino)phenyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[3-(dimethylamino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.109155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4401323
• LogD (pH = 7.4): 2.794539
• Log P: 3.9175577
• 摩尔折射率: 141.9208 cm^3
• 极化性: 54.028748 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.46
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7