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

• ChemBase编号: 758664
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O3/c1-26-20(25)23-11-3-2-4-18(23)19(24)22-12-9-16(10-13-22)14-15-5-7-17(21)8-6-15/h5-8,16,18H,2-4,9-14H2,1H3
• InChIKey: CMLUSZXIODANFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.988335
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.07553
• LogD (pH = 7.4): 3.07553
• Log P: 3.07553
• 摩尔折射率: 97.0734 cm^3
• 极化性: 37.38068 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4