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

• ChemBase编号: 355215
• 分子式: C23H31FN2O
• 平均质量: 370.5034432
• 单一同位素质量: 370.24204184
• SMILES: N1(CC(CN(Cc2ccc(cc2)O)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(Cc1ccc(cc1)O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H31FN2O/c1-2-25(16-20-8-10-23(27)11-9-20)17-21-6-4-13-26(18-21)14-12-19-5-3-7-22(24)15-19/h3,5,7-11,15,21,27H,2,4,6,12-14,16-18H2,1H3
• InChIKey: NQLJNIURVHLKPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.614209
• LogD (pH = 7.4): 1.9449319
• Log P: 3.663054
• 摩尔折射率: 111.0845 cm^3
• 极化性: 42.687244 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -3.61
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7