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

• ChemBase编号: 331035
• 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)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H34ClN3O3/c1-32-25-5-3-2-4-23(25)28-26(31)11-8-21-19-29(18-20-6-9-22(27)10-7-20)13-12-24(21)30-14-16-33-17-15-30/h2-7,9-10,21,24H,8,11-19H2,1H3,(H,28,31)/t21-,24+/m0/s1
• InChIKey: BZGMCGHQQKBEJT-XUZZJYLKSA-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-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2-methoxyphenyl)propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.493297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1981887
• LogD (pH = 7.4): 2.529129
• Log P: 3.6518426
• 摩尔折射率: 133.9554 cm^3
• 极化性: 51.72506 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: 3.12
• LOG S: -3.47
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7