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

• ChemBase编号: 456425
• 分子式: C26H34ClN3O3
• 平均质量: 472.01946
• 单一同位素质量: 471.22886964
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H34ClN3O3/c1-32-24-4-2-3-23(17-24)28-26(31)10-7-21-19-29(18-20-5-8-22(27)9-6-20)12-11-25(21)30-13-15-33-16-14-30/h2-6,8-9,17,21,25H,7,10-16,18-19H2,1H3,(H,28,31)/t21-,25+/m0/s1
• InChIKey: INRVIRMEEPYJSQ-SQJMNOBHSA-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-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(3-methoxyphenyl)propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19818814
• LogD (pH = 7.4): 2.5291314
• Log P: 3.6518426
• 摩尔折射率: 133.9554 cm^3
• 极化性: 51.72378 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.52
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7