(3-ethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidin-3-yl)methanol

• ChemBase编号: 326807
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-22(17-28)13-6-14-26(16-22)21-23-24-25-27(21)15-18-9-11-20(12-10-18)19-7-4-3-5-8-19/h3-5,7-12,28H,2,6,13-17H2,1H3
• InChIKey: CYZAYPZTKUFHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidin-3-yl)methanol
• IUPAC传统名: (3-ethyl-1-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}piperidin-3-yl)methanol
• 别名: {1-[1-(biphenyl-4-ylmethyl)-1H-tetrazol-5-yl]-3-ethylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.273841
• LogD (pH = 7.4): 4.2738414
• Log P: 4.2738414
• 摩尔折射率: 124.5727 cm^3
• 极化性: 43.456467 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: 3.15
• LOG S: -4.64
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6