2-methoxy-6-({3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 439931
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(cn[nH]1)C(C)C)C1CN(Cc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)16-10-20-21-18(16)14-7-5-9-22(11-14)12-15-6-4-8-17(24-3)19(15)23/h4,6,8,10,13-14,23H,5,7,9,11-12H2,1-3H3,(H,20,21)
• InChIKey: RAGULENTXJTUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-{[3-(4-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-{[3-(4-isopropyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.449308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.162377
• LogD (pH = 7.4): 1.2463301
• Log P: 2.1935089
• 摩尔折射率: 97.5643 cm^3
• 极化性: 37.062634 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.58
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3