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

• ChemBase编号: 785177
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H21F3N4O/c20-19(21,22)17-11-16(23-24-17)18(27)25-9-6-15(7-10-25)26-8-5-13-3-1-2-4-14(13)12-26/h1-4,11,15H,5-10,12H2,(H,23,24)
• InChIKey: ZJMRDJPXZRQPAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.237947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59894633
• LogD (pH = 7.4): 0.99246585
• Log P: 1.6019301
• 摩尔折射率: 97.4697 cm^3
• 极化性: 35.379177 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.13
• LOG S: -3.78
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3