3-(4-methoxy-2-methylbenzoyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 593636
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CC(C(=O)c3c(cc(cc3)OC)C)CCC2)cc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C22H23N5O3/c1-15-12-19(30-2)9-10-20(15)21(28)17-4-3-11-26(13-17)22(29)16-5-7-18(8-6-16)27-14-23-24-25-27/h5-10,12,14,17H,3-4,11,13H2,1-2H3
• InChIKey: XEBFCSONVOMKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• 别名: (4-methoxy-2-methylphenyl){1-[4-(1H-tetrazol-1-yl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.67542
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6476696
• LogD (pH = 7.4): 2.6476698
• Log P: 2.6476698
• 摩尔折射率: 115.4141 cm^3
• 极化性: 42.750916 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.8
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4