1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 334348
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C19H22N4O2/c1-12-4-5-15-13(2)17(25-16(15)10-12)19(24)23-8-6-14(7-9-23)18-21-20-11-22(18)3/h4-5,10-11,14H,6-9H2,1-3H3
• InChIKey: NUVSFJGPCFREPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9145647
• LogD (pH = 7.4): 1.9147248
• Log P: 1.9147269
• 摩尔折射率: 98.0354 cm^3
• 极化性: 36.83996 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.61
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2