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

• ChemBase编号: 703452
• 分子式: C24H30ClN3O2
• 平均质量: 427.9669
• 单一同位素质量: 427.2026549
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H30ClN3O2/c1-18(29)26-23-7-3-6-21(15-23)24(30)27(2)16-20-5-4-13-28(17-20)14-12-19-8-10-22(25)11-9-19/h3,6-11,15,20H,4-5,12-14,16-17H2,1-2H3,(H,26,29)
• InChIKey: WSEHLDBPOUTHGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4163316
• LogD (pH = 7.4): 1.9710113
• Log P: 3.6550913
• 摩尔折射率: 124.1355 cm^3
• 极化性: 46.785683 Å^3
• 极化表面积: 52.65 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: 3.41
• LOG S: -5.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7