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

• ChemBase编号: 664163
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCN1c2c(CC1)cccc2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C25H31N3O3/c1-31-23-10-5-3-8-20(23)17-28-18-21(11-12-24(28)29)25(30)26-14-6-15-27-16-13-19-7-2-4-9-22(19)27/h2-5,7-10,21H,6,11-18H2,1H3,(H,26,30)
• InChIKey: HROKMUYWNJXTGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 46.556705 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.739831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4027412
• LogD (pH = 7.4): 2.4596596
• Log P: 2.4604356
• 摩尔折射率: 122.3288 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.77