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

• ChemBase编号: 669483
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CC1CCC1)C
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCC1)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H36N2O4/c1-23(13-17-4-3-5-17)14-18-12-21(27-2)6-7-22(18)28-16-20(26)15-24-10-8-19(25)9-11-24/h6-7,12,17,19-20,25-26H,3-5,8-11,13-16H2,1-2H3
• InChIKey: QSANPAINMCWUMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045882
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.176008
• LogD (pH = 7.4): -0.6952318
• Log P: 1.5308151
• 摩尔折射率: 111.776 cm^3
• 极化性: 43.975006 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: 2.43
• LOG S: -3.13
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10