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

• ChemBase编号: 435901
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2cc(O)ccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1cccc(c1)O)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H31FN2O2/c1-28-14-13-26(17-20-5-4-7-22(27)15-20)16-19-9-11-25(12-10-19)18-21-6-2-3-8-23(21)24/h2-8,15,19,27H,9-14,16-18H2,1H3
• InChIKey: PCHNCAIYTJIGBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0084102
• LogD (pH = 7.4): 1.3329916
• Log P: 3.3587234
• 摩尔折射率: 112.7232 cm^3
• 极化性: 43.4439 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -2.57
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8