ethyl 4-[4-benzyl-6-(cyclopropylmethoxy)-3-oxo-1,4-diazepan-1-yl]piperidine-1-carboxylate

• ChemBase编号: 538615
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(C(=O)CN(C2CCN(C(=O)OCC)CC2)CC(C1)OCC1CC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(OCC2CC2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C24H35N3O4/c1-2-30-24(29)25-12-10-21(11-13-25)26-15-22(31-18-20-8-9-20)16-27(23(28)17-26)14-19-6-4-3-5-7-19/h3-7,20-22H,2,8-18H2,1H3
• InChIKey: GRIBDUFTAYCFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-benzyl-6-(cyclopropylmethoxy)-3-oxo-1,4-diazepan-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-benzyl-6-(cyclopropylmethoxy)-3-oxo-1,4-diazepan-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-benzyl-6-(cyclopropylmethoxy)-3-oxo-1,4-diazepan-1-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07570265
• LogD (pH = 7.4): 1.6259443
• Log P: 1.8846788
• 摩尔折射率: 119.0821 cm^3
• 极化性: 46.62473 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.83
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6