1-({1-[3-(propan-2-yloxy)benzoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 358480
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc(OC(C)C)ccc2)CCC1)C(=O)O
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C19H24N4O4/c1-13(2)27-16-7-3-6-15(9-16)18(24)22-8-4-5-14(10-22)11-23-12-17(19(25)26)20-21-23/h3,6-7,9,12-14H,4-5,8,10-11H2,1-2H3,(H,25,26)
• InChIKey: IGNKIYNOUQMUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[3-(propan-2-yloxy)benzoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(3-isopropoxybenzoyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(3-isopropoxybenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0246027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1509334
• LogD (pH = 7.4): -1.1822228
• Log P: 2.2894073
• 摩尔折射率: 110.9452 cm^3
• 极化性: 37.612633 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.82
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6