1-(1-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 391018
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1nc(cn1C1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)C(O)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C20H28N4O2/c1-14(25)19-13-24(22-21-19)18-6-8-23(9-7-18)12-17-10-15-4-3-5-16(15)11-20(17)26-2/h10-11,13-14,18,25H,3-9,12H2,1-2H3
• InChIKey: CBSVVKPAPPCKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 1-(1-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-(1-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.816682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15400103
• LogD (pH = 7.4): 1.6199797
• Log P: 2.50441
• 摩尔折射率: 113.5141 cm^3
• 极化性: 39.07316 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: 1.52
• LOG S: -2.09
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5