1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 607649
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26F2N4O/c1-13-17(14(2)25(3)24-13)7-9-20(27)26-10-4-5-16(12-26)23-15-6-8-18(21)19(22)11-15/h6,8,11,16,23H,4-5,7,9-10,12H2,1-3H3
• InChIKey: UWLAAKGJGVNTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: N-(3,4-difluorophenyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.465152
• LogD (pH = 7.4): 2.4800391
• Log P: 2.4802313
• 摩尔折射率: 114.1536 cm^3
• 极化性: 37.743694 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5