3-[2-(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 431874
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: N1(Cc2ccc(Cn3nccc3)cc2)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C24H29N3O/c28-24-7-3-5-20(17-24)12-13-23-6-1-2-15-26(23)18-21-8-10-22(11-9-21)19-27-16-4-14-25-27/h3-5,7-11,14,16-17,23,28H,1-2,6,12-13,15,18-19H2
• InChIKey: FWUDKOLIGNJLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[2-(1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)ethyl]phenol
• 别名: 3-(2-{1-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-2-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 10.349601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6975831
• LogD (pH = 7.4): 2.7862425
• Log P: 4.6443834
• 摩尔折射率: 125.8784 cm^3
• 极化性: 44.17123 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.84
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7