2-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenol

• ChemBase编号: 582878
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(Cc2c(O)cccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccccc1O)Cc1ccncc1
• InChI: InChI=1S/C20H27N3O/c1-2-23(14-17-9-11-21-12-10-17)19-7-5-13-22(16-19)15-18-6-3-4-8-20(18)24/h3-4,6,8-12,19,24H,2,5,7,13-16H2,1H3
• InChIKey: LSCYASZXPGHCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenol
• 别名: 2-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.392389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8051889
• LogD (pH = 7.4): 0.8567917
• Log P: 1.7603031
• 摩尔折射率: 99.0162 cm^3
• 极化性: 38.55016 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -1.72
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5