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

• ChemBase编号: 857612
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: C(=O)(N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C)C(C)C
• Canonical SMILES: CC(C(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C)C
• InChI: InChI=1S/C24H39N3O/c1-19(2)24(28)27(13-7-12-25(3)4)18-20-10-14-26(15-11-20)23-16-21-8-5-6-9-22(21)17-23/h5-6,8-9,19-20,23H,7,10-18H2,1-4H3
• InChIKey: XLSYCYJNBWMQQX-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-methylpropanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-methylpropanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.375512
• LogD (pH = 7.4): -0.6779843
• Log P: 3.339387
• 摩尔折射率: 118.9617 cm^3
• 极化性: 46.153835 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: 3.64
• LOG S: -5.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8