1-[3-(2-{[cyclopropyl(ethyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol

• ChemBase编号: 516969
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(CN(C2CC2)CC)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: CCN(C1CC1)Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H34N2O4/c1-3-23(17-4-5-17)13-16-12-20(26-2)6-7-21(16)27-15-19(25)14-22-10-8-18(24)9-11-22/h6-7,12,17-19,24-25H,3-5,8-11,13-15H2,1-2H3
• InChIKey: JQKPCRBZEOCMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-{[cyclopropyl(ethyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol
• IUPAC传统名: 1-[3-(2-{[cyclopropyl(ethyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol
• 别名: 1-[3-(2-{[cyclopropyl(ethyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.045881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.204718
• LogD (pH = 7.4): -0.6574006
• Log P: 1.1280417
• 摩尔折射率: 107.1928 cm^3
• 极化性: 42.134106 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.55
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10