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

• ChemBase编号: 521693
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: N1(C(=O)C2(N)CCC2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c20-19(21,22)16-7-2-1-6-15(16)9-8-14-5-3-12-24(13-14)17(25)18(23)10-4-11-18/h1-2,6-7,14H,3-5,8-13,23H2
• InChIKey: LUEQYTNVWBKMLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclobutan-1-amine
• IUPAC传统名: 1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclobutan-1-amine
• 别名: 1-[(3-{2-[2-(trifluoromethyl)phenyl]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): 1.0284295
• LogD (pH = 7.4): 2.6133926
• Log P: 3.747343
• 摩尔折射率: 91.3553 cm^3
• 极化性: 34.63065 Å^3
• 极化表面积: 46.33 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: 3.44
• LOG S: -4.72
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5