3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 779516
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-29-21-9-2-5-18(13-21)15-25-22(27)11-10-17-6-4-12-26(16-17)23(28)19-7-3-8-20(24)14-19/h2-3,5,7-9,13-14,17H,4,6,10-12,15-16H2,1H3,(H,25,27)
• InChIKey: XVNDMELGKNDEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[1-(3-chlorobenzoyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.02002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6430526
• LogD (pH = 7.4): 3.6430528
• Log P: 3.6430528
• 摩尔折射率: 115.0103 cm^3
• 极化性: 44.194084 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6