2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 461284
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1Sc2c(C1)cccc2)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C1Cc2c(S1)cccc2)CC(=O)O
• InChI: InChI=1S/C19H24N4O2S/c1-22-8-6-13(7-9-22)10-17-20-19(23(21-17)12-18(24)25)16-11-14-4-2-3-5-15(14)26-16/h2-5,13,16H,6-12H2,1H3,(H,24,25)
• InChIKey: IBIGYJIUDQNZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2,3-dihydro-1-benzothiophen-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(2,3-dihydro-1-benzothien-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4797611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19475862
• LogD (pH = 7.4): -0.20148179
• Log P: -0.19277051
• 摩尔折射率: 115.0469 cm^3
• 极化性: 39.579716 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.04
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5