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

• ChemBase编号: 672426
• 分子式: C20H28N6O2S
• 平均质量: 416.54032
• 单一同位素质量: 416.19944517
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H28N6O2S/c1-15-6-9-24(10-7-15)13-18-21-22-23-26(18)14-19(27)25-8-2-4-16(12-25)20(28)17-5-3-11-29-17/h3,5,11,15-16H,2,4,6-10,12-14H2,1H3
• InChIKey: CNUGDPHXJBSVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)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-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
• 别名: [1-({5-[(4-methyl-1-piperidinyl)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): 1.1076505
• LogD (pH = 7.4): 1.5106361
• Log P: 1.5191915
• 摩尔折射率: 124.73 cm^3
• 极化性: 42.66244 Å^3
• 极化表面积: 84.22 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: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.88
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6