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

• ChemBase编号: 376765
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(CC(CN(Cc2cc(c(cc2)O)OC)C)CCC1)CCc1c(F)cccc1
• Canonical SMILES: COc1cc(ccc1O)CN(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C23H31FN2O2/c1-25(15-18-9-10-22(27)23(14-18)28-2)16-19-6-5-12-26(17-19)13-11-20-7-3-4-8-21(20)24/h3-4,7-10,14,19,27H,5-6,11-13,15-17H2,1-2H3
• InChIKey: CTGLXJQZZPXNDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.222781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.115333
• LogD (pH = 7.4): 1.6725724
• Log P: 3.605957
• 摩尔折射率: 112.7991 cm^3
• 极化性: 43.35583 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: 3.9
• LOG S: -3.53
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7