1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 756534
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1nn(cn1)CCCC(=O)N1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C)CCCn1cnnn1
• InChI: InChI=1S/C21H29N5O2/c1-21(2,3)18-10-8-16(9-11-18)20(28)17-6-4-12-25(14-17)19(27)7-5-13-26-15-22-23-24-26/h8-11,15,17H,4-7,12-14H2,1-3H3
• InChIKey: PCXZEMPOOPKCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: (4-tert-butylphenyl){1-[4-(1H-tetrazol-1-yl)butanoyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.498983
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5250916
• LogD (pH = 7.4): 2.525092
• Log P: 2.525092
• 摩尔折射率: 121.4001 cm^3
• 极化性: 41.230232 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.61
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 7