ethyl 4-{6-[(3,5-dimethoxyphenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}piperidine-1-carboxylate

• ChemBase编号: 688383
• 分子式: C25H39N3O6
• 平均质量: 477.59366
• 单一同位素质量: 477.28388598
• SMILES: N1(C(=O)CN(C2CCN(C(=O)OCC)CC2)CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(OCc2cc(OC)cc(c2)OC)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C25H39N3O6/c1-6-33-25(30)26-9-7-20(8-10-26)27-14-23(15-28(18(2)3)24(29)16-27)34-17-19-11-21(31-4)13-22(12-19)32-5/h11-13,18,20,23H,6-10,14-17H2,1-5H3
• InChIKey: SUYSVGJIJWGJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(3,5-dimethoxyphenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(3,5-dimethoxyphenyl)methoxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{6-[(3,5-dimethoxybenzyl)oxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.33381277
• LogD (pH = 7.4): 1.2605939
• Log P: 1.562142
• 摩尔折射率: 129.2339 cm^3
• 极化性: 50.571754 Å^3
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.1
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 4