{3-[(4-fluorophenyl)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 453471
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CC(Cc3ccc(F)cc3)(CO)CCC2)cc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)Cn1cnnn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN5O2/c23-20-8-4-17(5-9-20)12-22(15-29)10-1-11-27(14-22)21(30)19-6-2-18(3-7-19)13-28-16-24-25-26-28/h2-9,16,29H,1,10-15H2
• InChIKey: MPBZNQLEBVLVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-yl}methanol
• 别名: {3-(4-fluorobenzyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4088202
• LogD (pH = 7.4): 2.4088204
• Log P: 2.4088204
• 摩尔折射率: 124.7178 cm^3
• 极化性: 41.651386 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.37
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6