3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(diethylamino)ethyl]-N-methylpropanamide

• ChemBase编号: 442234
• 分子式: C26H43ClN4O2
• 平均质量: 479.09822
• 单一同位素质量: 478.30745432
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)C)CC
• InChI: InChI=1S/C26H43ClN4O2/c1-4-29(5-2)15-14-28(3)26(32)11-8-23-21-30(20-22-6-9-24(27)10-7-22)13-12-25(23)31-16-18-33-19-17-31/h6-7,9-10,23,25H,4-5,8,11-21H2,1-3H3/t23-,25+/m0/s1
• InChIKey: LGPGLGFFCITTAZ-UKILVPOCSA-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-[2-(diethylamino)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(diethylamino)ethyl]-N-methylpropanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[2-(diethylamino)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9134495
• LogD (pH = 7.4): 0.004518775
• Log P: 2.747882
• 摩尔折射率: 138.3468 cm^3
• 极化性: 54.041172 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -0.67
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8