N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-3-(pyridin-4-yl)propanamide

• ChemBase编号: 480695
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: c1(C2(CNC(=O)CCc3ccncc3)CCCC2)cc(cc(c1)C)C
• Canonical SMILES: O=C(CCc1ccncc1)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H28N2O/c1-17-13-18(2)15-20(14-17)22(9-3-4-10-22)16-24-21(25)6-5-19-7-11-23-12-8-19/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,24,25)
• InChIKey: ICBACKBXNCYKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-3-(pyridin-4-yl)propanamide
• 别名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.888947
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3464203
• LogD (pH = 7.4): 4.461245
• Log P: 4.462986
• 摩尔折射率: 102.2481 cm^3
• 极化性: 39.62754 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -3.84
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6