3-(4-benzoylpiperazine-1-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 792774
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-14-18(19-16(22-14)8-5-9-17(19)25)21(27)24-12-10-23(11-13-24)20(26)15-6-3-2-4-7-15/h2-4,6-7,22H,5,8-13H2,1H3
• InChIKey: OIMSMAVYBFWPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzoylpiperazine-1-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-(4-benzoylpiperazine-1-carbonyl)-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-[(4-benzoylpiperazin-1-yl)carbonyl]-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.90002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5508442
• LogD (pH = 7.4): 1.5508325
• Log P: 1.5508446
• 摩尔折射率: 104.1303 cm^3
• 极化性: 38.41016 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.28
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2