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

• ChemBase编号: 425742
• 分子式: C29H41N3O
• 平均质量: 447.65534
• 单一同位素质量: 447.32496295
• SMILES: C(=O)(c1c(cc(cc1)C)C)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)c1ccc(cc1C)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C29H41N3O/c1-22-10-11-28(23(2)18-22)29(33)32(15-7-14-30(3)4)21-24-12-16-31(17-13-24)27-19-25-8-5-6-9-26(25)20-27/h5-6,8-11,18,24,27H,7,12-17,19-21H2,1-4H3
• InChIKey: BTSFHSXSLZDTOG-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]-2,4-dimethylbenzamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7380137
• LogD (pH = 7.4): 0.95951843
• Log P: 4.976882
• 摩尔折射率: 140.5132 cm^3
• 极化性: 53.551765 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.8
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7