1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 675864
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C22H22FN5O2/c23-20-13-17(8-9-19(20)16-5-2-1-3-6-16)22(30)18-7-4-11-27(14-18)21(29)10-12-28-15-24-25-26-28/h1-3,5-6,8-9,13,15,18H,4,7,10-12,14H2
• InChIKey: JEWATESOOMOJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (2-fluoro-4-biphenylyl){1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.222624
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4813015
• LogD (pH = 7.4): 2.4813018
• Log P: 2.4813018
• 摩尔折射率: 123.3318 cm^3
• 极化性: 42.70234 Å^3
• 极化表面积: 80.98 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: 0
• Log P: 3.68
• LOG S: -3.84
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6