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

• ChemBase编号: 446819
• 分子式: C26H41ClN4O2
• 平均质量: 477.08234
• 单一同位素质量: 476.29180425
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)N(C1CCN(CC1)C)C)Cc1c(Cl)cccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C26H41ClN4O2/c1-28-12-9-23(10-13-28)29(2)26(32)8-7-22-20-30(19-21-5-3-4-6-24(21)27)14-11-25(22)31-15-17-33-18-16-31/h3-6,22-23,25H,7-20H2,1-2H3/t22-,25+/m0/s1
• InChIKey: CNFRTTUSVFCGHJ-WIOPSUGQSA-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]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[(3S*,4R*)-1-(2-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.314888
• LogD (pH = 7.4): -0.25856617
• Log P: 2.0424278
• 摩尔折射率: 136.2816 cm^3
• 极化性: 53.316696 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: 0.08
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7