1-[(2-methoxyphenyl)methyl]-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 331543
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3cc([nH]c3cc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C24H27N3O3/c1-16-11-20-12-17(7-9-21(20)26-16)13-25-24(29)19-8-10-23(28)27(15-19)14-18-5-3-4-6-22(18)30-2/h3-7,9,11-12,19,26H,8,10,13-15H2,1-2H3,(H,25,29)
• InChIKey: VUSIQQQFDRDRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.501398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.473619
• LogD (pH = 7.4): 2.4736192
• Log P: 2.4736192
• 摩尔折射率: 116.485 cm^3
• 极化性: 45.822735 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.94
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5