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

• ChemBase编号: 681116
• 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)NCc4ncccc4)CCC3)CC2)cn(nc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cnn(c1)C)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O2/c1-26-15-18(13-25-26)22(30)27-11-7-20(8-12-27)28-10-4-5-17(16-28)21(29)24-14-19-6-2-3-9-23-19/h2-3,6,9,13,15,17,20H,4-5,7-8,10-12,14,16H2,1H3,(H,24,29)
• InChIKey: RXQAVSSQPXDOIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4154246
• LogD (pH = 7.4): -2.0539086
• Log P: -0.040071435
• 摩尔折射率: 126.1646 cm^3
• 极化性: 43.82035 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: -1.03
• LOG S: -1.32
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5