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

• ChemBase编号: 571308
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(CC(COc2c(cc(CN3CCCCCC3)cc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCCCCC1
• InChI: InChI=1S/C22H36N2O4/c1-27-22-14-18(15-23-10-4-2-3-5-11-23)6-7-21(22)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: QSEYHUGWQCUNGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -4.154505
• LogD (pH = 7.4): -0.7320506
• Log P: 1.600604
• 摩尔折射率: 111.976 cm^3
• 极化性: 43.97722 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
• Acid pKa: 14.045732
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 2.17
• LOG S: -2.91
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2