4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(diethylamino)ethyl]-N-methylbenzamide

• ChemBase编号: 339726
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CCN(CC)CC)C)cc1)C1CC1
• Canonical SMILES: CCN(CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C)CC
• InChI: InChI=1S/C23H35N3O3/c1-4-25(5-2)17-16-24(3)22(27)18-8-10-20(11-9-18)29-21-12-14-26(15-13-21)23(28)19-6-7-19/h8-11,19,21H,4-7,12-17H2,1-3H3
• InChIKey: BWORQBZKSYCBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(diethylamino)ethyl]-N-methylbenzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(diethylamino)ethyl]-N-methylbenzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(diethylamino)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3281112
• LogD (pH = 7.4): 0.2591462
• Log P: 1.8793241
• 摩尔折射率: 116.0308 cm^3
• 极化性: 44.578003 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.55
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6