2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 356878
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H26N6O2S/c1-13(2)22(3)11-16-19-20-21-24(16)12-17(25)23-8-4-6-14(10-23)18(26)15-7-5-9-27-15/h5,7,9,13-14H,4,6,8,10-12H2,1-3H3
• InChIKey: GDKUCNVGUOSZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]-3-piperidinyl}(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.2518425
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6679824
• LogD (pH = 7.4): 1.1440068
• Log P: 1.1551893
• 摩尔折射率: 117.2068 cm^3
• 极化性: 39.71402 Å^3
• 极化表面积: 84.22 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: 7
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.02
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6