(5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 829508
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(nnc1CO)C1CCN(Cc2c(cc3c(c2)OCCO3)OC)CC1)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C19H26N4O4/c1-22-18(12-24)20-21-19(22)13-3-5-23(6-4-13)11-14-9-16-17(10-15(14)25-2)27-8-7-26-16/h9-10,13,24H,3-8,11-12H2,1-2H3
• InChIKey: NJVYNVMWWSOAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833867
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0692446
• LogD (pH = 7.4): -0.3634271
• Log P: 0.11344182
• 摩尔折射率: 102.4688 cm^3
• 极化性: 38.708424 Å^3
• 极化表面积: 81.87 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: 7
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.25
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5