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

• ChemBase编号: 678245
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(C(=O)N2CCN(c3ccc(cc3)F)CCC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3/c1-26-19(25)23-12-3-2-5-17(23)18(24)22-11-4-10-21(13-14-22)16-8-6-15(20)7-9-16/h6-9,17H,2-5,10-14H2,1H3
• InChIKey: TZLOYVBBVQQOEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.974812
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1342356
• LogD (pH = 7.4): 2.1576645
• Log P: 2.1579716
• 摩尔折射率: 97.1008 cm^3
• 极化性: 36.780437 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.26
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3