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

• ChemBase编号: 351887
• 分子式: C28H38ClN3O3
• 平均质量: 500.07262
• 单一同位素质量: 499.26016977
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H38ClN3O3/c1-34-27-5-3-2-4-23(27)12-14-30-28(33)11-8-24-21-31(20-22-6-9-25(29)10-7-22)15-13-26(24)32-16-18-35-19-17-32/h2-7,9-10,24,26H,8,11-21H2,1H3,(H,30,33)/t24-,26+/m0/s1
• InChIKey: KOPNVWXCKVLWRW-AZGAKELHSA-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-(2-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[2-(2-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.761051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19375378
• LogD (pH = 7.4): 2.5246973
• Log P: 3.6474085
• 摩尔折射率: 141.7646 cm^3
• 极化性: 55.417084 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.83
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9