1-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclobutan-1-amine

• ChemBase编号: 531821
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(C(=O)C2(N)CCC2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C18H25FN2O/c19-16-7-2-1-6-15(16)9-8-14-5-3-12-21(13-14)17(22)18(20)10-4-11-18/h1-2,6-7,14H,3-5,8-13,20H2
• InChIKey: IWPOHSYLISQTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclobutan-1-amine
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclobutan-1-amine
• 别名: 1-({3-[2-(2-fluorophenyl)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): 0.2932829
• LogD (pH = 7.4): 1.8782461
• Log P: 3.0121965
• 摩尔折射率: 85.598 cm^3
• 极化性: 33.280178 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: 2.92
• LOG S: -3.91
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4