{1-[(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 768780
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC(Cn2nnc(c2)CO)CCC1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C19H26N4O2S/c24-13-16-12-23(21-20-16)11-14-5-4-8-22(10-14)19(25)18-9-15-6-2-1-3-7-17(15)26-18/h9,12,14,24H,1-8,10-11,13H2
• InChIKey: UIZQNGOZSUSBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methanol
• 别名: (1-{[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.886527
• LogD (pH = 7.4): 2.886528
• Log P: 2.8865283
• 摩尔折射率: 113.6353 cm^3
• 极化性: 38.493896 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.16
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4