4-(hydroxymethyl)-1-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperidin-4-ol

• ChemBase编号: 455741
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(n(nnn1)c1ccc(Oc2ccccc2)cc1)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1nnnn1c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c25-14-19(26)10-12-23(13-11-19)18-20-21-22-24(18)15-6-8-17(9-7-15)27-16-4-2-1-3-5-16/h1-9,25-26H,10-14H2
• InChIKey: MSBWIZZXJDVPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[1-(4-phenoxyphenyl)-1,2,3,4-tetrazol-5-yl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[1-(4-phenoxyphenyl)-1H-tetrazol-5-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8549773
• LogD (pH = 7.4): 1.8549774
• Log P: 1.8549775
• 摩尔折射率: 103.0418 cm^3
• 极化性: 38.686005 Å^3
• 极化表面积: 96.53 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: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5