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

• ChemBase编号: 762536
• 分子式: C26H40N4O4
• 平均质量: 472.6202
• 单一同位素质量: 472.30495578
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NC3CC(OCC3)(C)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H40N4O4/c1-4-33-25(32)30-16-14-29(15-17-30)24(31)20-5-7-23(8-6-20)28-12-9-21(10-13-28)27-22-11-18-34-26(2,3)19-22/h5-8,21-22,27H,4,9-19H2,1-3H3
• InChIKey: CPEULXVPRUVTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)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): -1.5036254
• LogD (pH = 7.4): -1.1383754
• Log P: 1.7314911
• 摩尔折射率: 133.7408 cm^3
• 极化性: 51.234676 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.01
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4