N-[(6-chloropyridin-3-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 631717
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: C1(C(=O)NCc2cnc(Cl)cc2)(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C19H22ClN3O/c1-14-4-7-16(8-5-14)23-19(10-2-3-11-19)18(24)22-13-15-6-9-17(20)21-12-15/h4-9,12,23H,2-3,10-11,13H2,1H3,(H,22,24)
• InChIKey: IHBRVWWRJHWFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.48762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7670743
• LogD (pH = 7.4): 3.7680216
• Log P: 3.7680337
• 摩尔折射率: 98.8713 cm^3
• 极化性: 37.221992 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: 3.59
• LOG S: -4.77
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5