1-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 431404
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C)NCc1cccnc1
• InChI: InChI=1S/C22H30N6O2/c1-16-12-20(26-25-16)22(30)27-10-6-19(7-11-27)28-9-3-5-18(15-28)21(29)24-14-17-4-2-8-23-13-17/h2,4,8,12-13,18-19H,3,5-7,9-11,14-15H2,1H3,(H,24,29)(H,25,26)
• InChIKey: SHUSNUXRRDWGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.049428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6422992
• LogD (pH = 7.4): -2.2885337
• Log P: -0.69948465
• 摩尔折射率: 115.9398 cm^3
• 极化性: 43.821625 Å^3
• 极化表面积: 94.22 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: 2
• Log P: -1.04
• LOG S: -1.31
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5