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

• ChemBase编号: 596834
• 分子式: C25H35FN2O2
• 平均质量: 414.5560032
• 单一同位素质量: 414.26825659
• SMILES: N1(CC(CN(Cc2cc(OCCO)ccc2)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C25H35FN2O2/c1-2-27(18-22-7-4-10-25(17-22)30-15-14-29)19-23-8-5-12-28(20-23)13-11-21-6-3-9-24(26)16-21/h3-4,6-7,9-10,16-17,23,29H,2,5,8,11-15,18-20H2,1H3
• InChIKey: LCPNDANJCQSZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1269653
• LogD (pH = 7.4): 1.4200742
• Log P: 4.108477
• 摩尔折射率: 121.8591 cm^3
• 极化性: 47.0541 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: -3.61
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10