N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-oxo-2-phenylacetamide

• ChemBase编号: 689595
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: C(=O)(C(=O)c1ccccc1)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)C(=O)c1ccccc1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H37N3O2/c1-29(2)15-8-16-31(28(33)27(32)23-9-4-3-5-10-23)21-22-13-17-30(18-14-22)26-19-24-11-6-7-12-25(24)20-26/h3-7,9-12,22,26H,8,13-21H2,1-2H3
• InChIKey: SHTLTPBIIGVYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-oxo-2-phenylacetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-oxo-2-phenylacetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2-oxo-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2563963
• LogD (pH = 7.4): 1.135451
• Log P: 3.809698
• 摩尔折射率: 135.3723 cm^3
• 极化性: 52.10355 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.24
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8