N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

• ChemBase编号: 663945
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(NC(=O)N2CCC(CC2)(c2ccc(cc2)F)O)n(ncc1C)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C21H27FN4O2/c1-15-14-23-26(18-4-2-3-5-18)19(15)24-20(27)25-12-10-21(28,11-13-25)16-6-8-17(22)9-7-16/h6-9,14,18,28H,2-5,10-13H2,1H3,(H,24,27)
• InChIKey: XZLGQCJFHVJLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.55427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8189886
• LogD (pH = 7.4): 2.8190396
• Log P: 2.8190405
• 摩尔折射率: 117.4451 cm^3
• 极化性: 39.855324 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.48
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3