methyl 2-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}piperidine-1-carboxylate

• ChemBase编号: 845731
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H28FN3O3/c1-27-20(26)24-12-5-4-9-18(24)19(25)23-11-6-10-22(13-14-23)15-16-7-2-3-8-17(16)21/h2-3,7-8,18H,4-6,9-15H2,1H3
• InChIKey: BPDVHOYVAUEPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 2-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}piperidine-1-carboxylate
• 别名: methyl 2-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.974955
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38816226
• LogD (pH = 7.4): 1.8157178
• Log P: 1.9913245
• 摩尔折射率: 101.2149 cm^3
• 极化性: 38.98127 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4