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

• ChemBase编号: 554627
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H27N5O/c1-16-4-2-11-25(16)19-6-5-18(14-21-19)20(26)23-12-7-17(8-13-23)15-24-10-3-9-22-24/h3,5-6,9-10,14,16-17H,2,4,7-8,11-13,15H2,1H3
• InChIKey: YRDXVVUFQVYDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpyrrolidin-1-yl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(2-methylpyrrolidin-1-yl)-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine
• 别名: 2-(2-methylpyrrolidin-1-yl)-5-{[4-(1H-pyrazol-1-ylmethyl)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): 2.1947258
• LogD (pH = 7.4): 2.27564
• Log P: 2.276783
• 摩尔折射率: 114.7172 cm^3
• 极化性: 38.525932 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4