1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 833010
• 分子式: C21H21F3N4O2S
• 平均质量: 450.4772496
• 单一同位素质量: 450.13373159
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H21F3N4O2S/c1-27-13-25-26-20(27)31-18-8-7-17(30-18)12-28-9-3-5-15(11-28)19(29)14-4-2-6-16(10-14)21(22,23)24/h2,4,6-8,10,13,15H,3,5,9,11-12H2,1H3
• InChIKey: KPWVQJLIABSJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.35796
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.198569
• LogD (pH = 7.4): 3.7130613
• Log P: 3.9430397
• 摩尔折射率: 114.4887 cm^3
• 极化性: 41.99188 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.52
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6