1-(1-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 619221
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nnn(c1)CC1CCN(Cc2cc3c(OCC3)cc2)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)Cc1ccc2c(c1)CCO2)O
• InChI: InChI=1S/C19H26N4O2/c1-14(24)18-13-23(21-20-18)12-15-4-7-22(8-5-15)11-16-2-3-19-17(10-16)6-9-25-19/h2-3,10,13-15,24H,4-9,11-12H2,1H3
• InChIKey: GDJMFKNOIHLIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 1-(1-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-(1-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.818937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0079275
• LogD (pH = 7.4): 0.70558107
• Log P: 1.9972136
• 摩尔折射率: 108.7605 cm^3
• 极化性: 37.310505 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.76
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5