1-(1-ethylpiperidin-4-yl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 400144
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H35N3O/c1-3-28-15-13-25(14-16-28)29-17-11-22(12-18-29)26(30)27-24-9-7-21(8-10-24)23-6-4-5-20(2)19-23/h4-10,19,22,25H,3,11-18H2,1-2H3,(H,27,30)
• InChIKey: LCOFFWIUSOJGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-4-yl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1-ethylpiperidin-4-yl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1'-ethyl-N-(3'-methyl-4-biphenylyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0476935
• LogD (pH = 7.4): 1.455305
• Log P: 4.2418427
• 摩尔折射率: 127.0244 cm^3
• 极化性: 49.865936 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.01
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4