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

• ChemBase编号: 357881
• 分子式: C29H41N3O
• 平均质量: 447.65534
• 单一同位素质量: 447.32496295
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCc2ccccc2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)CCc1ccccc1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C29H41N3O/c1-30(2)17-8-18-32(29(33)14-13-24-9-4-3-5-10-24)23-25-15-19-31(20-16-25)28-21-26-11-6-7-12-27(26)22-28/h3-7,9-12,25,28H,8,13-23H2,1-2H3
• InChIKey: OTVIQYDFAXABDV-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-phenylpropanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.340125
• LogD (pH = 7.4): 0.35740203
• Log P: 4.3747735
• 摩尔折射率: 139.0832 cm^3
• 极化性: 53.93542 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.46
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9