1-(4-acetyl-4-phenylpiperidin-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 829898
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1nn(cn1)CCCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCCn1cnnn1
• InChI: InChI=1S/C18H23N5O2/c1-15(24)18(16-6-3-2-4-7-16)9-12-22(13-10-18)17(25)8-5-11-23-14-19-20-21-23/h2-4,6-7,14H,5,8-13H2,1H3
• InChIKey: ODZOHEOHJCYPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 1-{4-phenyl-1-[4-(1H-tetrazol-1-yl)butanoyl]-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0893326
• LogD (pH = 7.4): 1.0893329
• Log P: 1.0893329
• 摩尔折射率: 107.2182 cm^3
• 极化性: 35.8145 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.86
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6