2-{3-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}pyridine

• ChemBase编号: 725969
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H26N4O/c26-21(19-4-3-13-25(16-19)20-5-1-2-10-23-20)24-14-8-18(9-15-24)17-6-11-22-12-7-17/h1-2,5-7,10-12,18-19H,3-4,8-9,13-16H2
• InChIKey: GTNYEQCVFSCMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-{3-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}pyridine
• 别名: 2-(3-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3861563
• LogD (pH = 7.4): 2.3356197
• Log P: 2.381019
• 摩尔折射率: 103.1154 cm^3
• 极化性: 39.27135 Å^3
• 极化表面积: 49.33 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: 1.93
• LOG S: -2.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3