1-(1H-pyrazole-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 319037
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C14H22N4O2/c19-13(12-9-15-16-10-12)18-7-3-14(20,4-8-18)11-17-5-1-2-6-17/h9-10,20H,1-8,11H2,(H,15,16)
• InChIKey: INBGKYPJCKUASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrazole-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(1H-pyrazole-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(1H-pyrazol-4-ylcarbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.179492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.189515
• LogD (pH = 7.4): -3.0882611
• Log P: -1.2655269
• 摩尔折射率: 77.7912 cm^3
• 极化性: 29.107536 Å^3
• 极化表面积: 72.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.22
• 极化表面积: 72.46 Å^2