3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 724338
• 分子式: C17H25N7O2S
• 平均质量: 391.4911
• 单一同位素质量: 391.17904408
• SMILES: c1(n(nnn1)CCC(=O)N1C(c2nccs2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H25N7O2S/c25-16(23-6-2-1-3-14(23)17-18-5-12-27-17)4-7-24-15(19-20-21-24)13-22-8-10-26-11-9-22/h5,12,14H,1-4,6-11,13H2
• InChIKey: SZVKXGLIJKOJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 4-[(1-{3-oxo-3-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.028873013
• LogD (pH = 7.4): 0.022242868
• Log P: 0.022934804
• 摩尔折射率: 113.9137 cm^3
• 极化性: 38.776264 Å^3
• 极化表面积: 89.27 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: 0.34
• LOG S: -3.65
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6