1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 735207
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c([nH]nc1C)C1CN(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H26N4O/c1-13-20-18(22-21-13)15-5-4-8-23(12-15)11-14-6-7-17-16(9-14)10-19(2,3)24-17/h6-7,9,15H,4-5,8,10-12H2,1-3H3,(H,20,21,22)
• InChIKey: CDWWWCQCSSNDIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.437171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.090354346
• LogD (pH = 7.4): 1.8608376
• Log P: 2.9032803
• 摩尔折射率: 96.9993 cm^3
• 极化性: 36.607635 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.79
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3