{3-ethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 523034
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H26N2O/c1-3-18(14-21)9-6-10-20(13-18)12-16-11-15-7-4-5-8-17(15)19(16)2/h4-5,7-8,11,21H,3,6,9-10,12-14H2,1-2H3
• InChIKey: QTCVEPRNLKEOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-ethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.23154649
• LogD (pH = 7.4): 1.4069334
• Log P: 2.9142191
• 摩尔折射率: 87.8488 cm^3
• 极化性: 35.346962 Å^3
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.78
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 4