1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methoxyethyl)piperazine

• ChemBase编号: 564180
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCN(CC2)CCOC)cc1)C1CC1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H33N3O4/c1-29-17-16-24-12-14-26(15-13-24)23(28)19-4-6-20(7-5-19)30-21-8-10-25(11-9-21)22(27)18-2-3-18/h4-7,18,21H,2-3,8-17H2,1H3
• InChIKey: NVKSLZZIBGJXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methoxyethyl)piperazine
• 别名: 1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34413216
• LogD (pH = 7.4): 0.8555415
• Log P: 0.94720775
• 摩尔折射率: 115.6081 cm^3
• 极化性: 44.55709 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.88
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6