3-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 650463
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)OC)CC2)C)c2c([nH]c1C)CCCC2=O
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C22H27N3O3/c1-14-13-24(16-7-9-17(28-3)10-8-16)11-12-25(14)22(27)20-15(2)23-18-5-4-6-19(26)21(18)20/h7-10,14,23H,4-6,11-13H2,1-3H3
• InChIKey: BZLBBPFXJDJTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.893243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6003418
• LogD (pH = 7.4): 2.619537
• Log P: 2.6197999
• 摩尔折射率: 110.5691 cm^3
• 极化性: 41.065903 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.64
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3