1-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 371468
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCc1ccc(cc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCc1ccc(cc1)C
• InChI: InChI=1S/C25H36N2O3/c1-20-6-8-21(9-7-20)12-13-26-17-22-10-11-24(29-2)25(16-22)30-19-23(28)18-27-14-4-3-5-15-27/h6-11,16,23,26,28H,3-5,12-15,17-19H2,1-2H3
• InChIKey: CKUCZFQGCUHIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.240696
• LogD (pH = 7.4): 0.43645814
• Log P: 3.9814835
• 摩尔折射率: 122.7648 cm^3
• 极化性: 48.017086 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 4.24
• LOG S: -3.93
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10