N-(1-methyl-1H-indazol-6-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 754681
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C20H23N5O2/c1-24-19-10-17(7-6-16(19)12-22-24)23-20(26)25-9-3-5-18(13-25)27-14-15-4-2-8-21-11-15/h2,4,6-8,10-12,18H,3,5,9,13-14H2,1H3,(H,23,26)
• InChIKey: GSPSFAHDRUXTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-6-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(1-methylindazol-6-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(1-methyl-1H-indazol-6-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.976175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.636727
• LogD (pH = 7.4): 1.6960638
• Log P: 1.6968905
• 摩尔折射率: 115.3326 cm^3
• 极化性: 40.27415 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.29
• LOG S: -1.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4