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

• ChemBase编号: 731567
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(c1cc(OC2CCN(C3Cc4c(C3)cccc4)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C26H35N3O2/c1-27(2)15-16-28(3)26(30)22-9-6-10-25(19-22)31-24-11-13-29(14-12-24)23-17-20-7-4-5-8-21(20)18-23/h4-10,19,23-24H,11-18H2,1-3H3
• InChIKey: FFLDEQOOXJLXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• 别名: 3-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8383803
• LogD (pH = 7.4): 0.4516745
• Log P: 3.2718074
• 摩尔折射率: 127.2106 cm^3
• 极化性: 48.82412 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.5
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6