ethyl 4-[4-(4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 461673
• 分子式: C24H34N6O4
• 平均质量: 470.56456
• 单一同位素质量: 470.2641536
• SMILES: c1(nonc1C)CN(C1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(Cc1nonc1C)C
• InChI: InChI=1S/C24H34N6O4/c1-4-33-24(32)30-15-13-29(14-16-30)23(31)19-5-7-21(8-6-19)28-11-9-20(10-12-28)27(3)17-22-18(2)25-34-26-22/h5-8,20H,4,9-17H2,1-3H3
• InChIKey: DQTJRKQHZSNHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9364667
• LogD (pH = 7.4): 0.6689267
• Log P: 0.9823617
• 摩尔折射率: 130.5555 cm^3
• 极化性: 48.57802 Å^3
• 极化表面积: 95.25 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: 7
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 5