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

• ChemBase编号: 411401
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(CC(COc2c(CNCCc3c(C)cccc3)cccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCc1ccccc1C
• InChI: InChI=1S/C24H34N2O2/c1-20-9-3-4-10-21(20)13-14-25-17-22-11-5-6-12-24(22)28-19-23(27)18-26-15-7-2-8-16-26/h3-6,9-12,23,25,27H,2,7-8,13-19H2,1H3
• InChIKey: JZEOYUBKLXGSMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0817044
• LogD (pH = 7.4): 0.8525746
• Log P: 4.139155
• 摩尔折射率: 116.3016 cm^3
• 极化性: 45.519024 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.45
• LOG S: -3.47
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10