4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 582467
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H28FN3O2/c1-22(2)20(26)23-13-10-16(11-14-23)19(25)24-12-4-3-5-18(24)15-6-8-17(21)9-7-15/h6-9,16,18H,3-5,10-14H2,1-2H3
• InChIKey: YUNHCERJXUCQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0216978
• LogD (pH = 7.4): 2.0216987
• Log P: 2.0216987
• 摩尔折射率: 99.3681 cm^3
• 极化性: 37.881477 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2