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

• ChemBase编号: 774424
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2CCC(CC2)OC)cc1
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-28-19-7-13-24(14-8-19)20-4-3-18(15-22-20)21(27)25-11-5-17(6-12-25)16-26-10-2-9-23-26/h2-4,9-10,15,17,19H,5-8,11-14,16H2,1H3
• InChIKey: MEUMRHPJZFTARK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3283513
• LogD (pH = 7.4): 1.4143733
• Log P: 1.4155966
• 摩尔折射率: 121.2329 cm^3
• 极化性: 41.070126 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -4.5
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4