2-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 586455
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: FC(n1nccc1C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2)F
• InChI: InChI=1S/C19H22F2N4O/c20-19(21)25-17(5-9-22-25)18(26)23-11-7-16(8-12-23)24-10-6-14-3-1-2-4-15(14)13-24/h1-5,9,16,19H,6-8,10-13H2
• InChIKey: KOVQZVPGTPBMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[2-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8147766
• LogD (pH = 7.4): 0.819322
• Log P: 2.3370254
• 摩尔折射率: 107.0929 cm^3
• 极化性: 35.586235 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3