1-benzyl-3-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 705679
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(CO)CCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-17-20(13-23(29)25-12-6-9-19(14-25)16-27)24-21(10-5-11-22(24)28)26(17)15-18-7-3-2-4-8-18/h2-4,7-8,19,27H,5-6,9-16H2,1H3
• InChIKey: ACVOPHXXFQQAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-benzyl-3-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 1-benzyl-3-{2-[3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 15.372889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3711877
• LogD (pH = 7.4): 2.371188
• Log P: 2.371188
• 摩尔折射率: 115.1427 cm^3
• 极化性: 43.674347 Å^3
• 极化表面积: 62.54 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: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.83
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5