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

• ChemBase编号: 769327
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CC)CCCN(C)C)CC1
• Canonical SMILES: CCC(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C
• InChI: InChI=1S/C23H37N3O/c1-4-23(27)26(13-7-12-24(2)3)18-19-10-14-25(15-11-19)22-16-20-8-5-6-9-21(20)17-22/h5-6,8-9,19,22H,4,7,10-18H2,1-3H3
• InChIKey: FUZWDRVLIAZTJF-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]propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9184978
• LogD (pH = 7.4): -1.2209706
• Log P: 2.7964008
• 摩尔折射率: 114.3872 cm^3
• 极化性: 44.3084 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: 3.29
• LOG S: -4.72
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8