(1-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 839497
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2c3OC(Cc3ccc2)(C)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-19(2)10-14-4-3-5-15(18(14)25-19)11-22-8-6-17(7-9-22)23-12-16(13-24)20-21-23/h3-5,12,17,24H,6-11,13H2,1-2H3
• InChIKey: UQYHIAXBSYBHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.902029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9278838
• LogD (pH = 7.4): 0.84553766
• Log P: 1.6650003
• 摩尔折射率: 108.5056 cm^3
• 极化性: 37.31023 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.86
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4