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

• ChemBase编号: 450670
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O/c19-15-7-6-13(11-16(15)20)4-5-14-3-1-10-22(12-14)17(23)18(21)8-2-9-18/h6-7,11,14H,1-5,8-10,12,21H2
• InChIKey: WUVNZOFGDQPPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclobutan-1-amine
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclobutan-1-amine
• 别名: 1-({3-[2-(3,4-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: 32.970863 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: 2.88
• LOG S: -4.01
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4