4-(4-chlorophenyl)-1-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 651739
• 分子式: C24H22ClN5O2S
• 平均质量: 479.98178
• 单一同位素质量: 479.11827365
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)cc(c2scc(c2)C)c1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1cc(cc(c1)c1scc(c1)C)n1cnnn1
• InChI: InChI=1S/C24H22ClN5O2S/c1-16-10-22(33-14-16)17-11-18(13-21(12-17)30-15-26-27-28-30)23(31)29-8-6-24(32,7-9-29)19-2-4-20(25)5-3-19/h2-5,10-15,32H,6-9H2,1H3
• InChIKey: SUUHXEDDPCINHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-[3-(4-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-[3-(4-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8168032
• LogD (pH = 7.4): 3.8168035
• Log P: 3.8168035
• 摩尔折射率: 131.9633 cm^3
• 极化性: 50.405205 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.69
• LOG S: -7.77
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4