N-(3,4-difluorophenyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-amine

• ChemBase编号: 318030
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O/c1-12(2)24-10-13(9-21-24)18(25)23-7-3-4-15(11-23)22-14-5-6-16(19)17(20)8-14/h5-6,8-10,12,15,22H,3-4,7,11H2,1-2H3
• InChIKey: HUSGTMPPZYKIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(1-isopropylpyrazole-4-carbonyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4852877
• LogD (pH = 7.4): 2.497787
• Log P: 2.4979486
• 摩尔折射率: 104.9274 cm^3
• 极化性: 34.03835 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3