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

• ChemBase编号: 422764
• 分子式: C21H23FN4O3S
• 平均质量: 430.4957232
• 单一同位素质量: 430.14748984
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H23FN4O3S/c1-25-13-23-24-21(25)30-19-8-6-16(29-19)12-26-9-3-4-15(11-26)20(27)14-5-7-18(28-2)17(22)10-14/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3
• InChIKey: BJGXEXCPENFNDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.453474
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4030647
• LogD (pH = 7.4): 2.8589149
• Log P: 3.050222
• 摩尔折射率: 115.1946 cm^3
• 极化性: 43.123726 Å^3
• 极化表面积: 73.39 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: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6