{4-benzyl-1-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]piperidin-4-yl}methanol

• ChemBase编号: 576620
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(nnn1)N1CCC(Cc2ccccc2)(CC1)CO)C(c1ccccc1)C
• Canonical SMILES: OCC1(CCN(CC1)c1nnnn1C(c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-18(20-10-6-3-7-11-20)27-21(23-24-25-27)26-14-12-22(17-28,13-15-26)16-19-8-4-2-5-9-19/h2-11,18,28H,12-17H2,1H3
• InChIKey: YTMOHTFTTWTHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-benzyl-1-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]piperidin-4-yl}methanol
• IUPAC传统名: {4-benzyl-1-[1-(1-phenylethyl)-1,2,3,4-tetrazol-5-yl]piperidin-4-yl}methanol
• 别名: {4-benzyl-1-[1-(1-phenylethyl)-1H-tetrazol-5-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.021087
• LogD (pH = 7.4): 4.0210876
• Log P: 4.0210876
• 摩尔折射率: 124.1043 cm^3
• 极化性: 42.01752 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.39
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6