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

• ChemBase编号: 850055
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N2CCCCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)N1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(18-8-9-20(22-17-18)24-12-3-1-4-13-24)26-15-5-2-7-19(26)10-16-25-14-6-11-23-25/h6,8-9,11,14,17,19H,1-5,7,10,12-13,15-16H2
• InChIKey: SMXGQUDWGKADFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7187872
• LogD (pH = 7.4): 2.8048828
• Log P: 2.8061073
• 摩尔折射率: 119.327 cm^3
• 极化性: 40.44556 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5