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

• ChemBase编号: 719328
• 分子式: C24H38N2O4
• 平均质量: 418.56952
• 单一同位素质量: 418.28315771
• SMILES: N1(CC(COc2c(cc(cc2)CNCCC2=CCCCC2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCC2=CCCCC2)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H38N2O4/c1-29-24-15-20(16-25-12-9-19-5-3-2-4-6-19)7-8-23(24)30-18-22(28)17-26-13-10-21(27)11-14-26/h5,7-8,15,21-22,25,27-28H,2-4,6,9-14,16-18H2,1H3
• InChIKey: CEOWRVAOURUPFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045744
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8134882
• LogD (pH = 7.4): -1.0322205
• Log P: 1.9979401
• 摩尔折射率: 121.2113 cm^3
• 极化性: 47.41943 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.03
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10