(2Z)-3-(3-fluorophenyl)-1-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase编号: 731813
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: c1(nnn(c1)C1CCN(C(=O)/C=C\c2cc(F)ccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: Fc1cccc(c1)/C=C\C(=O)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H26FN5O2/c23-18-6-4-5-17(15-18)7-8-21(29)26-13-9-19(10-14-26)28-16-20(24-25-28)22(30)27-11-2-1-3-12-27/h4-8,15-16,19H,1-3,9-14H2/b8-7-
• InChIKey: KZXGEOGAJARJLS-FPLPWBNLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-(3-fluorophenyl)-1-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC传统名: (2Z)-3-(3-fluorophenyl)-1-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• 别名: 1-[(2Z)-3-(3-fluorophenyl)-2-propenoyl]-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3102725
• LogD (pH = 7.4): 2.3102732
• Log P: 2.3102734
• 摩尔折射率: 124.3151 cm^3
• 极化性: 41.923756 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -5.13
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4