1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3,3,3-trifluoropropan-1-one

• ChemBase编号: 588472
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)CC(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-11-5-6-13(8-12(11)2)20-14-4-3-7-21(10-14)15(22)9-16(17,18)19/h5-6,8,14,20H,3-4,7,9-10H2,1-2H3
• InChIKey: WXZJMNWLHZXMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3,3,3-trifluoropropan-1-one
• 别名: N-(3,4-dimethylphenyl)-1-(3,3,3-trifluoropropanoyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.860609
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1548114
• LogD (pH = 7.4): 3.2474608
• Log P: 3.248933
• 摩尔折射率: 81.3951 cm^3
• 极化性: 29.449604 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.85
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3