(2-ethoxy-5-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)methanol

• ChemBase编号: 583974
• 分子式: C26H37FN2O2
• 平均质量: 428.5825832
• 单一同位素质量: 428.28390665
• SMILES: c1(c(ccc(c1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C26H37FN2O2/c1-3-28(17-22-10-11-26(31-4-2)24(15-22)20-30)18-23-8-6-13-29(19-23)14-12-21-7-5-9-25(27)16-21/h5,7,9-11,15-16,23,30H,3-4,6,8,12-14,17-20H2,1-2H3
• InChIKey: BIHWMLFAVTXFRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.862636
• LogD (pH = 7.4): 1.6829749
• Log P: 4.388037
• 摩尔折射率: 127.1313 cm^3
• 极化性: 48.891026 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -4.3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8