2-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 535466
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: n1c(cc(c(c1)OC)O)CN(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: COc1cnc(cc1O)CN(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H30FN3O2/c1-25(16-19-12-21(27)22(28-2)13-24-19)14-17-6-5-10-26(15-17)11-9-18-7-3-4-8-20(18)23/h3-4,7-8,12-13,17H,5-6,9-11,14-16H2,1-2H3,(H,24,27)
• InChIKey: HWJRMWDPSXFKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-5-methoxypyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.436053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8962249
• LogD (pH = 7.4): 1.2129365
• Log P: 2.804163
• 摩尔折射率: 110.12 cm^3
• 极化性: 42.45847 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.24
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8