4-(hydroxymethyl)-1-[(1-methyl-1H-indol-2-yl)methyl]azepan-4-ol

• ChemBase编号: 499024
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H24N2O2/c1-18-15(11-14-5-2-3-6-16(14)18)12-19-9-4-7-17(21,13-20)8-10-19/h2-3,5-6,11,20-21H,4,7-10,12-13H2,1H3
• InChIKey: VRVDPTFCPXCLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[(1-methyl-1H-indol-2-yl)methyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[(1-methylindol-2-yl)methyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(1-methyl-1H-indol-2-yl)methyl]azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.836433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8422532
• LogD (pH = 7.4): -0.15689516
• Log P: 1.2261708
• 摩尔折射率: 85.0122 cm^3
• 极化性: 34.079033 Å^3
• 极化表面积: 48.63 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: 2
• Log P: 0.92
• LOG S: -1.08
• 极化表面积: 48.63 Å^2
• 可自由旋转的化学键: 3