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

• ChemBase编号: 668058
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NCc3onc(c3)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1onc(c1)C
• InChI: InChI=1S/C24H33N5O4/c1-3-32-24(31)29-14-12-28(13-15-29)23(30)19-4-6-21(7-5-19)27-10-8-20(9-11-27)25-17-22-16-18(2)26-33-22/h4-7,16,20,25H,3,8-15,17H2,1-2H3
• InChIKey: RRZFOSDXUKZGEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3350548
• LogD (pH = 7.4): 0.39801976
• Log P: 1.213543
• 摩尔折射率: 126.7319 cm^3
• 极化性: 47.58467 Å^3
• 极化表面积: 91.15 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.67
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5