5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)pyridine

• ChemBase编号: 789726
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H27N5O/c26-20(18-4-5-19(21-16-18)23-10-1-2-11-23)24-13-6-17(7-14-24)8-15-25-12-3-9-22-25/h3-5,9,12,16-17H,1-2,6-8,10-11,13-15H2
• InChIKey: KVWJRAWNHMOFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)pyridine
• IUPAC传统名: 5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)pyridine
• 别名: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-(1-pyrrolidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1392426
• LogD (pH = 7.4): 2.2255943
• Log P: 2.2268229
• 摩尔折射率: 114.9764 cm^3
• 极化性: 38.526047 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -5.26
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5