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

• ChemBase编号: 665968
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CC1CC1)CCC
• Canonical SMILES: CCCN(Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O)CC1CC1
• InChI: InChI=1S/C23H38N2O4/c1-3-10-25(14-18-4-5-18)15-19-13-22(28-2)6-7-23(19)29-17-21(27)16-24-11-8-20(26)9-12-24/h6-7,13,18,20-21,26-27H,3-5,8-12,14-17H2,1-2H3
• InChIKey: ZLJVLUGZSLBOQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9826994
• LogD (pH = 7.4): -0.6820674
• Log P: 1.9655769
• 摩尔折射率: 116.4476 cm^3
• 极化性: 45.816345 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -1.42
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9