ethyl 1-{1-[1-(3-methylbutyl)-7-oxoazepan-4-yl]piperidin-4-yl}piperidine-3-carboxylate

• ChemBase编号: 686043
• 分子式: C24H43N3O3
• 平均质量: 421.61652
• 单一同位素质量: 421.33044225
• SMILES: N1(CC(C(=O)OCC)CCC1)C1CCN(C2CCN(C(=O)CC2)CCC(C)C)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)C1CCC(=O)N(CC1)CCC(C)C
• InChI: InChI=1S/C24H43N3O3/c1-4-30-24(29)20-6-5-13-27(18-20)22-10-15-25(16-11-22)21-7-8-23(28)26(17-12-21)14-9-19(2)3/h19-22H,4-18H2,1-3H3
• InChIKey: UONLGUZLAWTBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[1-(3-methylbutyl)-7-oxoazepan-4-yl]piperidin-4-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[1-(3-methylbutyl)-7-oxoazepan-4-yl]piperidin-4-yl}piperidine-3-carboxylate
• 别名: ethyl 1'-[1-(3-methylbutyl)-7-oxo-4-azepanyl]-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.289097
• LogD (pH = 7.4): -0.7356119
• Log P: 2.1518824
• 摩尔折射率: 121.3282 cm^3
• 极化性: 47.77171 Å^3
• 极化表面积: 53.09 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: 2.24
• LOG S: -2.55
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5