N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 744177
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(NC(=O)N2CCC(CC2)(c2cnccc2)O)n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C21H27N5O2/c27-20(24-19-8-12-23-26(19)16-17-5-2-1-3-6-17)25-13-9-21(28,10-14-25)18-7-4-11-22-15-18/h1-2,4,7-8,11-12,15,17,28H,3,5-6,9-10,13-14,16H2,(H,24,27)
• InChIKey: XZSVCIFTBIELGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.129883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.288358
• LogD (pH = 7.4): 1.3421614
• Log P: 1.3429044
• 摩尔折射率: 120.479 cm^3
• 极化性: 40.948864 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 1.58
• LOG S: -3.33
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4