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

• ChemBase编号: 822659
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2cc(c(cc2)O)Cl)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C18H24ClN3O/c1-12(2)16-10-17(21-20-16)14-5-7-22(8-6-14)11-13-3-4-18(23)15(19)9-13/h3-4,9-10,12,14,23H,5-8,11H2,1-2H3,(H,20,21)
• InChIKey: RHCYNAHBUZZTSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.225677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6769527
• LogD (pH = 7.4): 3.3051488
• Log P: 3.4351604
• 摩尔折射率: 95.6068 cm^3
• 极化性: 36.42441 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -2.69
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4