3-hydroxy-3-{[(1H-indol-2-ylmethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 331795
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(=O)C(O)(CNCc2[nH]c3c(c2)cccc3)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22-23(28,12-6-13-26(22)14-11-18-7-2-1-3-8-18)17-24-16-20-15-19-9-4-5-10-21(19)25-20/h1-5,7-10,15,24-25,28H,6,11-14,16-17H2
• InChIKey: WSAGCBKBBBMURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(1H-indol-2-ylmethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(1H-indol-2-ylmethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(1H-indol-2-ylmethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451202
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.002199399
• LogD (pH = 7.4): 1.7102885
• Log P: 2.6854947
• 摩尔折射率: 110.8811 cm^3
• 极化性: 44.35793 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 7