1-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 781325
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: n1(ncc(c1)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cnn(c1)C(C)C)NCc1cccnc1
• InChI: InChI=1S/C24H36N6O/c1-19(2)30-18-21(16-27-30)17-28-10-7-23(8-11-28)29-12-5-22(6-13-29)24(31)26-15-20-4-3-9-25-14-20/h3-4,9,14,16,18-19,22-23H,5-8,10-13,15,17H2,1-2H3,(H,26,31)
• InChIKey: QFQNGXIWUQAWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(1-isopropyl-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): -3.2501237
• LogD (pH = 7.4): -1.2907116
• Log P: 1.1393366
• 摩尔折射率: 135.6791 cm^3
• 极化性: 48.014652 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: 0.22
• LOG S: -3.19
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6