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

• ChemBase编号: 352854
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: c1(c(cc(cc1)OC)O)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: COc1ccc(c(c1)O)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C23H31FN2O2/c1-25(17-20-7-10-22(28-2)14-23(20)27)15-19-4-3-12-26(16-19)13-11-18-5-8-21(24)9-6-18/h5-10,14,19,27H,3-4,11-13,15-17H2,1-2H3
• InChIKey: MAVFNTMNDCBJRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4621067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4059516
• LogD (pH = 7.4): 1.6163292
• Log P: 2.7557633
• 摩尔折射率: 112.7991 cm^3
• 极化性: 43.352783 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -3.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7