1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 596561
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1ccc(o1)Sc1nncn1C)C(=O)O
• InChI: InChI=1S/C17H22N4O3S/c1-3-7-17(15(22)23)8-4-9-21(11-17)10-13-5-6-14(24-13)25-16-19-18-12-20(16)2/h3,5-6,12H,1,4,7-11H2,2H3,(H,22,23)
• InChIKey: IQUZJHZQZZWOBU-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-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4241688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2782972
• LogD (pH = 7.4): -0.2892645
• Log P: -0.27662125
• 摩尔折射率: 98.445 cm^3
• 极化性: 37.07669 Å^3
• 极化表面积: 84.39 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.07
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 7