3-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]butan-1-ol

• ChemBase编号: 565218
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(CCO)C)CCCC2
• Canonical SMILES: OCCC(NCc1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C17H24N2O/c1-12(8-9-20)18-11-13-6-7-17-15(10-13)14-4-2-3-5-16(14)19-17/h6-7,10,12,18-20H,2-5,8-9,11H2,1H3
• InChIKey: PZUQKCCRMOFXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 3-[(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)amino]butan-1-ol
• 别名: 3-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]-1-butanol

理论计算性质

JChem

• Acid pKa: 15.905001
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.5432752
• LogD (pH = 7.4): 0.5328644
• Log P: 2.6331372
• 摩尔折射率: 83.4827 cm^3
• 极化性: 33.4175 Å^3
• 极化表面积: 48.05 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: 2
• 质子供体: 3
• Log P: 3.12
• LOG S: -2.89
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5