N-[1-(pyridin-3-yl)propan-2-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 588140
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)C1(CCCC1)N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C18H27N3O/c1-15(13-16-7-6-10-19-14-16)20-17(22)18(8-2-3-9-18)21-11-4-5-12-21/h6-7,10,14-15H,2-5,8-9,11-13H2,1H3,(H,20,22)
• InChIKey: WFPZYCYCFNQUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-yl)propan-2-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[1-(pyridin-3-yl)propan-2-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-(1-methyl-2-pyridin-3-ylethyl)-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.360217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96941894
• LogD (pH = 7.4): 0.72591776
• Log P: 2.2855697
• 摩尔折射率: 88.4151 cm^3
• 极化性: 34.648415 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: 1.63
• LOG S: -1.49
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5