N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 684045
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)c[nH]cc1
• Canonical SMILES: COCCN(C(=O)c1cc[nH]c1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-28-12-11-26(23(27)21-8-9-24-15-21)17-18-5-4-10-25(16-18)22-13-19-6-2-3-7-20(19)14-22/h2-3,6-9,15,18,22,24H,4-5,10-14,16-17H2,1H3
• InChIKey: WLWSSORVXUKZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-pyrrole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-pyrrole-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.75
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.07

JChem

• 摩尔折射率: 113.2498 cm^3
• 极化性: 43.171886 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.703402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4289308
• LogD (pH = 7.4): 0.8862223
• Log P: 2.9459004