6-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 315655
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C23H24N2O3/c1-15-12-19(28-2)7-8-20(15)22(26)18-4-3-11-25(14-18)23(27)17-6-5-16-9-10-24-21(16)13-17/h5-10,12-13,18,24H,3-4,11,14H2,1-2H3
• InChIKey: KGUUMAHJNZUNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 6-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]-1H-indole
• 别名: [1-(1H-indol-6-ylcarbonyl)-3-piperidinyl](4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7090075
• LogD (pH = 7.4): 3.7090075
• Log P: 3.7090075
• 摩尔折射率: 109.5657 cm^3
• 极化性: 42.621975 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.046287

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.26
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3