4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 346637
• 分子式: C20H28N6O3S
• 平均质量: 432.53972
• 单一同位素质量: 432.19435979
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(C(=O)c2sccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O3S/c27-19(25-7-1-4-16(14-25)20(28)17-5-3-13-30-17)6-2-8-26-18(21-22-23-26)15-24-9-11-29-12-10-24/h3,5,13,16H,1-2,4,6-12,14-15H2
• InChIKey: ASSSMZHQRQNYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]butan-1-one
• 别名: (1-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.25261
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.64072114
• LogD (pH = 7.4): 0.6883376
• Log P: 0.68897974
• 摩尔折射率: 126.5683 cm^3
• 极化性: 43.391106 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.93
• LOG S: -0.84
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8