(4-{[(1H-indol-5-ylmethyl)(methyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 665249
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c12c([nH]cc1)ccc(c2)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C17H24N2O2/c1-19(12-17(13-20)5-8-21-9-6-17)11-14-2-3-16-15(10-14)4-7-18-16/h2-4,7,10,18,20H,5-6,8-9,11-13H2,1H3
• InChIKey: DIJSUEHJBXZELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(1H-indol-5-ylmethyl)(methyl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[(1H-indol-5-ylmethyl)(methyl)amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[(1H-indol-5-ylmethyl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.04422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.744854
• LogD (pH = 7.4): -0.23845279
• Log P: 1.5324211
• 摩尔折射率: 85.1535 cm^3
• 极化性: 34.23579 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -1.58
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5