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

• ChemBase编号: 556563
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: C(=O)(N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C)C(N)(C)C
• Canonical SMILES: CN(CCCN(C(=O)C(N)(C)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H40N4O/c1-24(2,25)23(29)28(13-7-12-26(3)4)18-19-10-14-27(15-11-19)22-16-20-8-5-6-9-21(20)17-22/h5-6,8-9,19,22H,7,10-18,25H2,1-4H3
• InChIKey: BPYWIPTUTTZRFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.3221784
• LogD (pH = 7.4): -3.0971982
• Log P: 2.1732652
• 摩尔折射率: 122.3272 cm^3
• 极化性: 47.676697 Å^3
• 极化表面积: 52.81 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.44
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 8