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

• ChemBase编号: 819608
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C(=O)c2cc3c(OC(C3)C)cc2)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)CC(O2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)10-18-13-25(23-22-18)19-6-8-24(9-7-19)21(26)16-4-5-20-17(12-16)11-15(3)27-20/h4-5,12-15,19H,6-11H2,1-3H3
• InChIKey: OWFPNADHKGCIAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9903862
• LogD (pH = 7.4): 2.990391
• Log P: 2.990391
• 摩尔折射率: 116.2708 cm^3
• 极化性: 39.85128 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.06
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4