3-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

• ChemBase编号: 314011
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)C2CCCC2)CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CCCC1)C)C
• InChI: InChI=1S/C23H35N3O3/c1-24(2)15-16-25(3)22(27)19-9-6-10-21(17-19)29-20-11-13-26(14-12-20)23(28)18-7-4-5-8-18/h6,9-10,17-18,20H,4-5,7-8,11-16H2,1-3H3
• InChIKey: AUTVPVZIRTXSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• 别名: 3-{[1-(cyclopentylcarbonyl)-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): -0.7998475
• LogD (pH = 7.4): 0.95546407
• Log P: 2.0548456
• 摩尔折射率: 115.7356 cm^3
• 极化性: 44.578613 Å^3
• 极化表面积: 53.09 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: 1.63
• LOG S: -2.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6