N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide

• ChemBase编号: 602591
• 分子式: C29H41N3O
• 平均质量: 447.65534
• 单一同位素质量: 447.32496295
• SMILES: C(=O)(c1cc(cc(c1)C)C)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cc(C)cc(c1)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C29H41N3O/c1-22-16-23(2)18-27(17-22)29(33)32(13-7-12-30(3)4)21-24-10-14-31(15-11-24)28-19-25-8-5-6-9-26(25)20-28/h5-6,8-9,16-18,24,28H,7,10-15,19-21H2,1-4H3
• InChIKey: BRLLBPNTQRSJOQ-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]-3,5-dimethylbenzamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7380139
• LogD (pH = 7.4): 0.95951843
• Log P: 4.976882
• 摩尔折射率: 140.5132 cm^3
• 极化性: 53.550896 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: -4.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7