N-(1-methyl-1H-indazol-6-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 523384
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N1CC(C(=O)c2ncccc2)CCC1)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C20H21N5O2/c1-24-18-11-16(8-7-14(18)12-22-24)23-20(27)25-10-4-5-15(13-25)19(26)17-6-2-3-9-21-17/h2-3,6-9,11-12,15H,4-5,10,13H2,1H3,(H,23,27)
• InChIKey: LXKYAVNTJOVLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-6-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(1-methylindazol-6-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(1-methyl-1H-indazol-6-yl)-3-(pyridin-2-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.984168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9223217
• LogD (pH = 7.4): 1.9229269
• Log P: 1.9229357
• 摩尔折射率: 114.1383 cm^3
• 极化性: 39.645557 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.34
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3