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

• ChemBase编号: 591158
• 分子式: C25H35FN2O2
• 平均质量: 414.5560032
• 单一同位素质量: 414.26825659
• SMILES: N1(CC(CN(Cc2ccc(cc2)OCCO)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C25H35FN2O2/c1-2-27(18-22-8-10-25(11-9-22)30-16-15-29)19-23-6-4-13-28(20-23)14-12-21-5-3-7-24(26)17-21/h3,5,7-11,17,23,29H,2,4,6,12-16,18-20H2,1H3
• InChIKey: NQWJUTVKELRZBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1649367
• LogD (pH = 7.4): 1.3303629
• Log P: 4.108477
• 摩尔折射率: 121.8591 cm^3
• 极化性: 47.05407 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: 4.3
• LOG S: -3.62
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10