1-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclobutan-1-amine

• ChemBase编号: 431248
• 分子式: C18H24F2N2O
• 平均质量: 322.3927664
• 单一同位素质量: 322.18566984
• SMILES: N1(C(=O)C2(N)CCC2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H24F2N2O/c19-15-5-1-6-16(20)14(15)8-7-13-4-2-11-22(12-13)17(23)18(21)9-3-10-18/h1,5-6,13H,2-4,7-12,21H2
• InChIKey: YPURFZQFUSIFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclobutan-1-amine
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclobutan-1-amine
• 别名: 1-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)cyclobutanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.43598485
• LogD (pH = 7.4): 2.020948
• Log P: 3.1548984
• 摩尔折射率: 85.8144 cm^3
• 极化性: 32.97607 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.12
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4