5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyridine

• ChemBase编号: 636512
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(cc1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccncc1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H21N5O/c26-20(18-2-3-19(22-14-18)17-4-9-21-10-5-17)24-12-6-16(7-13-24)15-25-11-1-8-23-25/h1-5,8-11,14,16H,6-7,12-13,15H2
• InChIKey: OWRLYXZHWRQDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyridine
• 别名: 5-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5508475
• LogD (pH = 7.4): 1.5671004
• Log P: 1.5673124
• 摩尔折射率: 110.6226 cm^3
• 极化性: 38.962357 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4