1-{3-[3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 512280
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(CC(COc2cc(CN(Cc3ccc(cc3)CC)C)ccc2)O)CCC(CC1)O
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1cccc(c1)OCC(CN1CCC(CC1)O)O)C
• InChI: InChI=1S/C25H36N2O3/c1-3-20-7-9-21(10-8-20)16-26(2)17-22-5-4-6-25(15-22)30-19-24(29)18-27-13-11-23(28)12-14-27/h4-10,15,23-24,28-29H,3,11-14,16-19H2,1-2H3
• InChIKey: IYPYDFCDURZAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-[3-(3-{[(4-ethylbenzyl)(methyl)amino]methyl}phenoxy)-2-hydroxypropyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5024273
• LogD (pH = 7.4): 1.0040958
• Log P: 3.1458037
• 摩尔折射率: 123.0246 cm^3
• 极化性: 48.03351 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -2.9
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9