3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2-methoxy-5-phenylphenyl)propanamide

• ChemBase编号: 481353
• 分子式: C32H38ClN3O3
• 平均质量: 548.11542
• 单一同位素质量: 547.26016977
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C32H38ClN3O3/c1-38-31-13-9-26(25-5-3-2-4-6-25)21-29(31)34-32(37)14-10-27-23-35(22-24-7-11-28(33)12-8-24)16-15-30(27)36-17-19-39-20-18-36/h2-9,11-13,21,27,30H,10,14-20,22-23H2,1H3,(H,34,37)/t27-,30+/m0/s1
• InChIKey: BNKBIOUYEQDIFR-BHBYDHKZSA-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-methoxy-5-phenylphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2-methoxy-5-phenylphenyl)propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(4-methoxy-3-biphenylyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 5.0
• LOG S: -5.3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 159.0916 cm^3
• 极化性: 62.686337 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.407784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8454142
• LogD (pH = 7.4): 4.176354
• Log P: 5.299068