2-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 440069
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H24N4O2/c1-13-6-4-5-9-23(13)14-11-22(12-14)19(25)17-10-16(20-21-17)15-7-2-3-8-18(15)24/h2-3,7-8,10,13-14,24H,4-6,9,11-12H2,1H3,(H,20,21)
• InChIKey: LIIIKHJRFKATLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.829541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1796303
• LogD (pH = 7.4): 1.8794639
• Log P: 2.145354
• 摩尔折射率: 97.5209 cm^3
• 极化性: 38.17647 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.56
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3