1-[(4-methylphenyl)amino]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 578595
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C1(C(=O)NCc2ncccc2)(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N3O/c1-15-7-9-16(10-8-15)22-19(11-3-4-12-19)18(23)21-14-17-6-2-5-13-20-17/h2,5-10,13,22H,3-4,11-12,14H2,1H3,(H,21,23)
• InChIKey: FCQHLJYGYKVANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)amino]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)amino]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
• 别名: 1-[(4-methylphenyl)amino]-N-(pyridin-2-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.750864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.006352
• LogD (pH = 7.4): 3.0250401
• Log P: 3.0252836
• 摩尔折射率: 92.483 cm^3
• 极化性: 35.301807 Å^3
• 极化表面积: 54.02 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: 2.79
• LOG S: -2.54
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5