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

• ChemBase编号: 702376
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C23H28N2O3/c1-15-6-3-8-18(12-15)28-14-17-7-5-11-25(13-17)23(27)21-16(2)24-19-9-4-10-20(26)22(19)21/h3,6,8,12,17,24H,4-5,7,9-11,13-14H2,1-2H3
• InChIKey: VUIRTWJRSPITQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.904136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.290446
• LogD (pH = 7.4): 3.2904344
• Log P: 3.2904463
• 摩尔折射率: 110.8831 cm^3
• 极化性: 41.686604 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4