N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 417521
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(NC(c1ccc(cc1)C)c1ccncc1)C1(N2CCCC2)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C23H29N3O/c1-18-6-8-19(9-7-18)21(20-10-14-24-15-11-20)25-22(27)23(12-2-3-13-23)26-16-4-5-17-26/h6-11,14-15,21H,2-5,12-13,16-17H2,1H3,(H,25,27)
• InChIKey: YCTFBJJDRUVALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.992299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79749703
• LogD (pH = 7.4): 2.5886233
• Log P: 3.877995
• 摩尔折射率: 108.5653 cm^3
• 极化性: 42.33346 Å^3
• 极化表面积: 45.23 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: 3.22
• LOG S: -3.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5