2-{1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 449604
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)C1(N2CCCCC2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H31N3O/c25-20(24-17-9-11-19(24)18-10-3-6-14-22-18)21(12-4-1-5-13-21)23-15-7-2-8-16-23/h3,6,10,14,19H,1-2,4-5,7-9,11-13,15-17H2
• InChIKey: QVMHKEBFPYORJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[(1-piperidin-1-ylcyclohexyl)carbonyl]pyrrolidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2026182
• LogD (pH = 7.4): 1.8211101
• Log P: 3.3923724
• 摩尔折射率: 100.1041 cm^3
• 极化性: 39.445736 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3