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

• ChemBase编号: 865253
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(c1[nH]ccc1)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]ccc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-28-13-12-26(23(27)22-9-4-10-24-22)17-18-6-5-11-25(16-18)21-14-19-7-2-3-8-20(19)15-21/h2-4,7-10,18,21,24H,5-6,11-17H2,1H3
• InChIKey: LPJKMFDMMGCCBU-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-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-pyrrole-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.757087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5220342
• LogD (pH = 7.4): 0.7543937
• Log P: 2.8659015
• 摩尔折射率: 113.1273 cm^3
• 极化性: 43.172455 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.43
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7