1-(4-{[(3-cyclopentylpropyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol

• ChemBase编号: 422463
• 分子式: C23H40N2O3
• 平均质量: 392.5753
• 单一同位素质量: 392.30389315
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCCC1CCCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCCC1CCCC1)O)CC
• InChI: InChI=1S/C23H40N2O3/c1-4-25(5-2)17-21(26)18-28-22-13-12-20(15-23(22)27-3)16-24-14-8-11-19-9-6-7-10-19/h12-13,15,19,21,24,26H,4-11,14,16-18H2,1-3H3
• InChIKey: YUOLFOGIGUVQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3-cyclopentylpropyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-(4-{[(3-cyclopentylpropyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• 别名: 1-(4-{[(3-cyclopentylpropyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7056797
• LogD (pH = 7.4): -0.29729685
• Log P: 3.7990758
• 摩尔折射率: 116.1342 cm^3
• 极化性: 45.936802 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.65
• LOG S: -3.32
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10