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

• ChemBase编号: 325621
• 分子式: C28H39N3O
• 平均质量: 433.62876
• 单一同位素质量: 433.30931288
• SMILES: C(=O)(N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C)c1cc(ccc1)C
• Canonical SMILES: CN(CCCN(C(=O)c1cccc(c1)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H39N3O/c1-22-8-6-11-26(18-22)28(32)31(15-7-14-29(2)3)21-23-12-16-30(17-13-23)27-19-24-9-4-5-10-25(24)20-27/h4-6,8-11,18,23,27H,7,12-17,19-21H2,1-3H3
• InChIKey: YMKWHOSNWYLQRS-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-methylbenzamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methylbenzamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.251435
• LogD (pH = 7.4): 0.44609702
• Log P: 4.4634604
• 摩尔折射率: 135.472 cm^3
• 极化性: 51.78462 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: 4.4
• LOG S: -4.14
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7