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

• ChemBase编号: 684149
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O/c1-17-5-11-24(12-6-17)20-4-3-19(15-22-20)21(27)25-13-7-18(8-14-25)16-26-10-2-9-23-26/h2-4,9-10,15,17-18H,5-8,11-14,16H2,1H3
• InChIKey: KHXLXUMCXAGGIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.504249
• LogD (pH = 7.4): 2.5905676
• Log P: 2.5917957
• 摩尔折射率: 119.448 cm^3
• 极化性: 40.366074 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -5.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4