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

• ChemBase编号: 363905
• 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)CN(CCc1ccccc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(CCc1ccccc1)C
• InChI: InChI=1S/C25H36N2O3/c1-26(16-13-21-9-5-3-6-10-21)18-22-11-12-24(29-2)25(17-22)30-20-23(28)19-27-14-7-4-8-15-27/h3,5-6,9-12,17,23,28H,4,7-8,13-16,18-20H2,1-2H3
• InChIKey: IEDREFAFVXETGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.444975
• LogD (pH = 7.4): 0.77952206
• Log P: 3.85111
• 摩尔折射率: 123.0183 cm^3
• 极化性: 48.09624 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 4.21
• LOG S: -3.16
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10