1-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 553621
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n12c(c(cn1)CNC(=O)C1CN(CCC1)C)cccc2
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C15H20N4O/c1-18-7-4-5-12(11-18)15(20)16-9-13-10-17-19-8-3-2-6-14(13)19/h2-3,6,8,10,12H,4-5,7,9,11H2,1H3,(H,16,20)
• InChIKey: NIHWMHMKOQBIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• 别名: 1-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.371959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1688046
• LogD (pH = 7.4): -0.63827133
• Log P: 1.0903313
• 摩尔折射率: 89.4674 cm^3
• 极化性: 30.684128 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.9
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3