N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide

• ChemBase编号: 634100
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C21H29N5O2/c1-16-14-20(26(24-16)17-6-3-2-4-7-17)23-21(27)25-12-9-18(10-13-25)28-19-8-5-11-22-15-19/h5,8,11,14-15,17-18H,2-4,6-7,9-10,12-13H2,1H3,(H,23,27)
• InChIKey: KYCHAZYYDHIHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.205941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1383507
• LogD (pH = 7.4): 2.2061388
• Log P: 2.2070932
• 摩尔折射率: 118.9808 cm^3
• 极化性: 41.176945 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.71
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4