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

• ChemBase编号: 397219
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C1(=O)C(O)(CNCc2[nH]c3c(c2)cccc3)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H29N3O2/c28-23-24(29,18-25-17-21-16-20-11-4-5-12-22(20)26-21)13-7-15-27(23)14-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-12,16,25-26,29H,6-7,10,13-15,17-18H2
• InChIKey: SPNGMLCAMVZTKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451294
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.44236922
• LogD (pH = 7.4): 2.1548572
• Log P: 3.1300633
• 摩尔折射率: 115.4821 cm^3
• 极化性: 46.20406 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.18
• LOG S: -4.77
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 8