1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 618958
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H36N6O/c1-3-30-18-22(19(2)27-30)17-28-11-8-23(9-12-28)29-13-6-21(7-14-29)24(31)26-16-20-5-4-10-25-15-20/h4-5,10,15,18,21,23H,3,6-9,11-14,16-17H2,1-2H3,(H,26,31)
• InChIKey: VEKRZKXAPAIDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7578394
• LogD (pH = 7.4): -1.6058106
• Log P: 0.8541317
• 摩尔折射率: 135.8518 cm^3
• 极化性: 47.934113 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.01
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6