N-methyl-1-[(4-methylphenyl)amino]-N-(piperidin-3-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 404722
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(C1(Nc2ccc(cc2)C)CCCC1)N(CC1CNCCC1)C
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)N(CC1CCCNC1)C
• InChI: InChI=1S/C20H31N3O/c1-16-7-9-18(10-8-16)22-20(11-3-4-12-20)19(24)23(2)15-17-6-5-13-21-14-17/h7-10,17,21-22H,3-6,11-15H2,1-2H3
• InChIKey: MINZQGIUCRZRCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.114315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42203787
• LogD (pH = 7.4): 0.12363133
• Log P: 2.806603
• 摩尔折射率: 100.3218 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: 3.07
• LOG S: -4.22
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5