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

• ChemBase编号: 826114
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCC(N2CCC(CC2)c2ccncc2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H26N4O/c26-21(20-3-1-2-10-23-20)25-15-8-19(9-16-25)24-13-6-18(7-14-24)17-4-11-22-12-5-17/h1-5,10-12,18-19H,6-9,13-16H2
• InChIKey: ORJFFWPCYWOVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidin-4-yl}pyridine
• 别名: 4-pyridin-4-yl-1'-(pyridin-2-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8930204
• LogD (pH = 7.4): -0.28157657
• Log P: 1.519739
• 摩尔折射率: 102.4807 cm^3
• 极化性: 39.37028 Å^3
• 极化表面积: 49.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.09
• 极化表面积: 49.33 Å^2