N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-[4-(dimethylamino)phenyl]-N-methylpropanamide

• ChemBase编号: 456229
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCc2ccc(N(C)C)cc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H35N3O/c1-27(2)23-13-10-20(11-14-23)12-15-26(30)28(3)24-9-6-16-29(19-24)25-17-21-7-4-5-8-22(21)18-25/h4-5,7-8,10-11,13-14,24-25H,6,9,12,15-19H2,1-3H3
• InChIKey: XWDAYJWUUIIOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-[4-(dimethylamino)phenyl]-N-methylpropanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-[4-(dimethylamino)phenyl]-N-methylpropanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-[4-(dimethylamino)phenyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1268984
• LogD (pH = 7.4): 2.8455858
• Log P: 4.4010153
• 摩尔折射率: 125.5885 cm^3
• 极化性: 47.997623 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5