1-(6-methoxypyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 376791
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(N2CCC(C(=O)NCc3ncccc3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-24-16-10-15(20-12-21-16)22-8-5-13(6-9-22)17(23)19-11-14-4-2-3-7-18-14/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H,19,23)
• InChIKey: DWIJIXVJLUZJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxypyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-methoxypyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(6-methoxypyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.569771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1787515
• LogD (pH = 7.4): 1.2659454
• Log P: 1.2671398
• 摩尔折射率: 91.2754 cm^3
• 极化性: 34.276894 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 0.86
• LOG S: -1.02
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5