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

• ChemBase编号: 669321
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C1(CC1)N(Cc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC)CC
• Canonical SMILES: CCN(C1CC1)Cc1ccc(c(c1)OC)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H34N2O4/c1-3-23(17-5-6-17)13-16-4-7-20(21(12-16)26-2)27-15-19(25)14-22-10-8-18(24)9-11-22/h4,7,12,17-19,24-25H,3,5-6,8-11,13-15H2,1-2H3
• InChIKey: RUCOPOVWGCGLSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045732
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6585045
• LogD (pH = 7.4): -1.2587742
• Log P: 1.1280417
• 摩尔折射率: 107.1928 cm^3
• 极化性: 42.136314 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: 1.73
• LOG S: -2.43
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10