5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)pyridin-4-ol

• ChemBase编号: 578626
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(Cc2ncc(c(c2)O)OC)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H28N2O2/c1-16-6-3-4-8-18(16)10-9-17-7-5-11-23(14-17)15-19-12-20(24)21(25-2)13-22-19/h3-4,6,8,12-13,17H,5,7,9-11,14-15H2,1-2H3,(H,22,24)
• InChIKey: WVMBKBAYWVZBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)pyridin-4-ol
• 别名: 5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}methyl)-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.526287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.286547
• LogD (pH = 7.4): 3.7633028
• Log P: 4.0689073
• 摩尔折射率: 101.3175 cm^3
• 极化性: 39.37241 Å^3
• 极化表面积: 45.59 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: 2.3
• LOG S: -2.64
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6