1-[(4-methylphenyl)amino]-N-[(1-methylpiperidin-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 548366
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C1(C(=O)NCC2CN(CCC2)C)(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H31N3O/c1-16-7-9-18(10-8-16)22-20(11-3-4-12-20)19(24)21-14-17-6-5-13-23(2)15-17/h7-10,17,22H,3-6,11-15H2,1-2H3,(H,21,24)
• InChIKey: IHEJTPCTDKJRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)amino]-N-[(1-methylpiperidin-3-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)amino]-N-[(1-methylpiperidin-3-yl)methyl]cyclopentane-1-carboxamide
• 别名: 1-[(4-methylphenyl)amino]-N-[(1-methylpiperidin-3-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.907378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20199995
• LogD (pH = 7.4): 1.4207811
• Log P: 2.9659748
• 摩尔折射率: 100.7198 cm^3
• 极化性: 38.459763 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.72
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5