methyl 2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxylate

• ChemBase编号: 651075
• 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(Cc3cc(F)ccc3)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H26FN3O3/c1-26-19(25)23-8-3-2-7-17(23)18(24)22-11-9-21(10-12-22)14-15-5-4-6-16(20)13-15/h4-6,13,17H,2-3,7-12,14H2,1H3
• InChIKey: KKUQWDVUJJXQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxylate
• 别名: methyl 2-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.962317
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1177652
• LogD (pH = 7.4): 1.9021883
• Log P: 1.9313648
• 摩尔折射率: 96.3495 cm^3
• 极化性: 37.148502 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: 1.39
• LOG S: -3.04
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4