N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-oxo-4-phenylbutanamide

• ChemBase编号: 752876
• 分子式: C25H31ClN2O2
• 平均质量: 426.97884
• 单一同位素质量: 426.20740592
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)CCC(=O)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCC(=O)c1ccccc1)C
• InChI: InChI=1S/C25H31ClN2O2/c1-27(25(30)14-13-24(29)22-7-3-2-4-8-22)18-21-6-5-16-28(19-21)17-15-20-9-11-23(26)12-10-20/h2-4,7-12,21H,5-6,13-19H2,1H3
• InChIKey: LAIOMRGOACKRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-oxo-4-phenylbutanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.977471
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3332119
• LogD (pH = 7.4): 3.0959215
• Log P: 4.142308
• 摩尔折射率: 123.3124 cm^3
• 极化性: 47.703636 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9