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

• ChemBase编号: 411654
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: c1(CN(CC2CN(CCc3cc(F)ccc3)CCC2)CC)c(ccc(c1)OC)O
• Canonical SMILES: CCN(Cc1cc(OC)ccc1O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H33FN2O2/c1-3-26(18-21-15-23(29-2)9-10-24(21)28)16-20-7-5-12-27(17-20)13-11-19-6-4-8-22(25)14-19/h4,6,8-10,14-15,20,28H,3,5,7,11-13,16-18H2,1-2H3
• InChIKey: BUFVIFVPLNFVLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.771684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9013148
• LogD (pH = 7.4): 1.7251635
• Log P: 3.25724
• 摩尔折射率: 117.5477 cm^3
• 极化性: 45.194866 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -3.2
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7