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

• ChemBase编号: 355962
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)C1CN(C(=O)CC1)Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C25H29N3O3/c1-17-21-9-4-5-10-22(21)26-23(17)16-27(2)25(30)19-11-12-24(29)28(15-19)14-18-7-6-8-20(13-18)31-3/h4-10,13,19,26H,11-12,14-16H2,1-3H3
• InChIKey: JJYHQQVJXMMQLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9311562
• LogD (pH = 7.4): 2.9311564
• Log P: 2.9311564
• 摩尔折射率: 121.1507 cm^3
• 极化性: 47.669796 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 2.98
• LOG S: -4.68
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5