ethyl 4-(4-{4-[(2-methylpropyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate

• ChemBase编号: 334459
• 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(NCC(C)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC(C)C
• InChI: InChI=1S/C23H36N4O3/c1-4-30-23(29)27-15-13-26(14-16-27)22(28)19-5-7-21(8-6-19)25-11-9-20(10-12-25)24-17-18(2)3/h5-8,18,20,24H,4,9-17H2,1-3H3
• InChIKey: MTFMEJPQMGXNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[(2-methylpropyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{4-[(2-methylpropyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• 别名: ethyl 4-{4-[4-(isobutylamino)-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): -0.9202481
• LogD (pH = 7.4): -0.65256226
• Log P: 2.3174565
• 摩尔折射率: 119.9525 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.52
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4