3-{[4-(1-cyclopentanecarbonylpyrrolidin-3-yl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 549037
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)C2CCCC2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C1CCCC1
• InChI: InChI=1S/C21H31N3O/c25-21(19-5-1-2-6-19)24-13-9-20(16-24)18-7-11-23(12-8-18)15-17-4-3-10-22-14-17/h3-4,10,14,18-20H,1-2,5-9,11-13,15-16H2
• InChIKey: DFDBWWLDKOCBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1-cyclopentanecarbonylpyrrolidin-3-yl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(1-cyclopentanecarbonylpyrrolidin-3-yl)piperidin-1-yl]methyl}pyridine
• 别名: 3-({4-[1-(cyclopentylcarbonyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6240741
• LogD (pH = 7.4): 1.1049567
• Log P: 2.3382597
• 摩尔折射率: 101.0033 cm^3
• 极化性: 39.44531 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4