[3-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 694640
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C20H24FN3O2/c21-16-4-1-3-15(9-16)18-17(11-22-23-18)19(26)24-8-2-7-20(12-24,13-25)10-14-5-6-14/h1,3-4,9,11,14,25H,2,5-8,10,12-13H2,(H,22,23)
• InChIKey: QHANUFQZOMLYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol
• 别名: (3-(cyclopropylmethyl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.553462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7761724
• LogD (pH = 7.4): 2.775896
• Log P: 2.776199
• 摩尔折射率: 98.3326 cm^3
• 极化性: 38.158817 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5