ethyl 4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)piperidine-1-carboxylate

• ChemBase编号: 326219
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C2CCN(C(=O)OCC)CC2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C20H31N3O3/c1-2-26-20(25)22-10-8-18(9-11-22)23-13-12-21(15-19(24)16-23)14-17-6-4-3-5-7-17/h3-7,18-19,24H,2,8-16H2,1H3
• InChIKey: FADYOHIADXYPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.51512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0153017
• LogD (pH = 7.4): -0.369573
• Log P: 1.3612268
• 摩尔折射率: 102.7078 cm^3
• 极化性: 40.2233 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.12
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5