1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 727926
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O2/c1-26-12-9-20(25-26)22(30)27-13-7-19(8-14-27)28-11-4-5-17(16-28)21(29)24-15-18-6-2-3-10-23-18/h2-3,6,9-10,12,17,19H,4-5,7-8,11,13-16H2,1H3,(H,24,29)
• InChIKey: NIMRYHJCVYRDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.098691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0238664
• LogD (pH = 7.4): -1.6484644
• Log P: 0.34577888
• 摩尔折射率: 125.7926 cm^3
• 极化性: 43.824398 Å^3
• 极化表面积: 83.36 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: -1.65
• LOG S: -0.79
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5