3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-methyl-1-benzofuran-7-yl)piperidine-1-carboxamide

• ChemBase编号: 589409
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)Nc2c3oc(cc3ccc2)C)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C19H23N5O3/c1-12-9-13-5-3-7-15(17(13)27-12)20-19(26)24-8-4-6-14(10-24)18-22-21-16(11-25)23(18)2/h3,5,7,9,14,25H,4,6,8,10-11H2,1-2H3,(H,20,26)
• InChIKey: QOCZUZHPKDPAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-methyl-1-benzofuran-7-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1-benzofuran-7-yl)piperidine-1-carboxamide
• 别名: 3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-methyl-1-benzofuran-7-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.467463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6826521
• LogD (pH = 7.4): 0.6826571
• Log P: 0.68269295
• 摩尔折射率: 103.6754 cm^3
• 极化性: 38.885616 Å^3
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.74
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 3