1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 406304
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(nncn1)CC(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Cn1nncn1)C
• InChI: InChI=1S/C18H23N5O3/c1-13(2)26-16-7-3-5-14(9-16)18(25)15-6-4-8-22(10-15)17(24)11-23-20-12-19-21-23/h3,5,7,9,12-13,15H,4,6,8,10-11H2,1-2H3
• InChIKey: CARNHRFWXUPWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: (3-isopropoxyphenyl)[1-(2H-tetrazol-2-ylacetyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.246178
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.573726
• LogD (pH = 7.4): 1.573726
• Log P: 1.573726
• 摩尔折射率: 108.6009 cm^3
• 极化性: 36.49025 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: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.11
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6