ethyl 4-{4-[4-(tert-butylamino)piperidin-1-yl]benzoyl}piperazine-1-carboxylate

• ChemBase编号: 386170
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NC(C)(C)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC(C)(C)C
• InChI: InChI=1S/C23H36N4O3/c1-5-30-22(29)27-16-14-26(15-17-27)21(28)18-6-8-20(9-7-18)25-12-10-19(11-13-25)24-23(2,3)4/h6-9,19,24H,5,10-17H2,1-4H3
• InChIKey: XYBIZKAUCIBKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[4-(tert-butylamino)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[4-(tert-butylamino)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• 别名: ethyl 4-{4-[4-(tert-butylamino)-1-piperidinyl]benzoyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.109228
• LogD (pH = 7.4): -0.78872555
• Log P: 2.1271129
• 摩尔折射率: 120.0139 cm^3
• 极化性: 45.737503 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.53
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4