N-cyclopropyl-N-ethyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 789754
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N(C1CC1)CC)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(C1CC1)CC
• InChI: InChI=1S/C21H30N2O4/c1-3-23(17-6-7-17)21(25)16-4-8-18(9-5-16)27-19-10-13-22(14-11-19)20(24)12-15-26-2/h4-5,8-9,17,19H,3,6-7,10-15H2,1-2H3
• InChIKey: CWMAFMHQAPCRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-ethyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-N-ethyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-N-ethyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2525309
• LogD (pH = 7.4): 1.2525312
• Log P: 1.2525312
• 摩尔折射率: 104.2279 cm^3
• 极化性: 40.07574 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.34
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8