4-(hydroxymethyl)-1-(1H-indol-7-ylmethyl)azepan-4-ol

• ChemBase编号: 319982
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(c2[nH]ccc2ccc1)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C16H22N2O2/c19-12-16(20)6-2-9-18(10-7-16)11-14-4-1-3-13-5-8-17-15(13)14/h1,3-5,8,17,19-20H,2,6-7,9-12H2
• InChIKey: NZWCSFZMUGVOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(1H-indol-7-ylmethyl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(1H-indol-7-ylmethyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-(1H-indol-7-ylmethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.834229
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2846208
• LogD (pH = 7.4): -0.94871795
• Log P: 1.0824935
• 摩尔折射率: 80.238 cm^3
• 极化性: 32.316257 Å^3
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.52
• LOG S: -0.64
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3