1-{3-[2-(azepan-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 463293
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: c1(CN2CCCCCC2)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCCCCC1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H36N2O4/c1-27-21-6-7-22(18(14-21)15-23-10-4-2-3-5-11-23)28-17-20(26)16-24-12-8-19(25)9-13-24/h6-7,14,19-20,25-26H,2-5,8-13,15-17H2,1H3
• InChIKey: HSBFCTANUKBNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(azepan-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[2-(azepan-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[2-(azepan-1-ylmethyl)-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): -4.0302544
• LogD (pH = 7.4): -0.52289885
• Log P: 1.600604
• 摩尔折射率: 111.976 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.03
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8