3-(5-fluoro-2-methoxybenzoyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 434306
• 分子式: C22H22FN5O3
• 平均质量: 423.4401832
• 单一同位素质量: 423.17066781
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)Cn1cnnn1)F
• InChI: InChI=1S/C22H22FN5O3/c1-31-20-9-8-18(23)11-19(20)21(29)17-3-2-10-27(13-17)22(30)16-6-4-15(5-7-16)12-28-14-24-25-26-28/h4-9,11,14,17H,2-3,10,12-13H2,1H3
• InChIKey: OBWMSGWMNNDWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• 别名: (5-fluoro-2-methoxyphenyl){1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.658931
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3434649
• LogD (pH = 7.4): 2.343465
• Log P: 2.343465
• 摩尔折射率: 125.7436 cm^3
• 极化性: 41.80559 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.74
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5