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

• ChemBase编号: 762434
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H29N5O/c1-17-4-2-12-26(17)20-6-5-19(16-22-20)21(27)24-13-7-18(8-14-24)9-15-25-11-3-10-23-25/h3,5-6,10-11,16-18H,2,4,7-9,12-15H2,1H3
• InChIKey: QQNSZQSXAGLWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpyrrolidin-1-yl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-(2-methylpyrrolidin-1-yl)-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-(2-methylpyrrolidin-1-yl)-5-({4-[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): 2.5613399
• LogD (pH = 7.4): 2.6422548
• Log P: 2.6433978
• 摩尔折射率: 119.3952 cm^3
• 极化性: 40.365986 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: 1.75
• LOG S: -3.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5