1-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 614390
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: C1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N2O2/c19-14-6-5-12(10-15(14)20)3-4-13-2-1-9-22(11-13)17(24)18(7-8-18)16(21)23/h5-6,10,13H,1-4,7-9,11H2,(H2,21,23)
• InChIKey: MBNOIIMIMLMAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.968632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6613085
• LogD (pH = 7.4): 2.6613085
• Log P: 2.6613085
• 摩尔折射率: 86.0423 cm^3
• 极化性: 32.723244 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.36
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5