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

• ChemBase编号: 638099
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCC(CC1)N)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: NC1CCN(CC1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-16-19(14-22(28)25-12-10-18(24)11-13-25)23-20(8-5-9-21(23)27)26(16)15-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15,24H2,1H3
• InChIKey: LMKSFDOVQSEQLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2469788
• LogD (pH = 7.4): -0.5311846
• Log P: 1.7621485
• 摩尔折射率: 112.081 cm^3
• 极化性: 42.741947 Å^3
• 极化表面积: 68.33 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4