1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 625295
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCn1nnnc1C
• InChI: InChI=1S/C18H23N5O2/c1-14(24)18(16-6-4-3-5-7-16)9-12-22(13-10-18)17(25)8-11-23-15(2)19-20-21-23/h3-7H,8-13H2,1-2H3
• InChIKey: VUGQSZRAXSMGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• LogD (pH = 5.5): 0.9237358
• LogD (pH = 7.4): 0.92373645
• Log P: 0.92373645
• 摩尔折射率: 106.9039 cm^3
• 极化性: 35.736534 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.935667
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 0.88
• LOG S: -2.44
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0