ethyl 4-({1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 858887
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CCC(NC2CCN(C(=O)OCC)CC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCC(=O)N(CC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H33N3O4/c1-3-29-22(27)24-13-10-19(11-14-24)23-18-6-9-21(26)25(15-12-18)16-17-4-7-20(28-2)8-5-17/h4-5,7-8,18-19,23H,3,6,9-16H2,1-2H3
• InChIKey: GJUUNMPOHGVBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(4-methoxybenzyl)-7-oxo-4-azepanyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0405347
• LogD (pH = 7.4): -1.7426375
• Log P: 1.1959915
• 摩尔折射率: 111.5849 cm^3
• 极化性: 43.65476 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.7
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4