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

• ChemBase编号: 575285
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2ccc(cc2)OCCO)C)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C24H33FN2O2/c1-26(18-21-5-7-24(8-6-21)29-16-15-28)19-22-10-13-27(14-11-22)12-9-20-3-2-4-23(25)17-20/h2-8,17,22,28H,9-16,18-19H2,1H3
• InChIKey: ZTIZTEFORDRNPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8048627
• LogD (pH = 7.4): 0.03170859
• Log P: 3.7101123
• 摩尔折射率: 117.2093 cm^3
• 极化性: 45.211105 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.57
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10