1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 715722
• 分子式: C19H30N8O2S
• 平均质量: 434.5589
• 单一同位素质量: 434.22124324
• SMILES: c1(n(nnn1)CCCC(=O)N1CCN(Cc2nc(sc2)C)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H30N8O2S/c1-16-20-17(15-30-16)13-24-5-7-26(8-6-24)19(28)3-2-4-27-18(21-22-23-27)14-25-9-11-29-12-10-25/h15H,2-14H2,1H3
• InChIKey: HSXBBJACHGSJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 4-{[1-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-4-oxobutyl)-1H-tetrazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.0655277
• LogD (pH = 7.4): -0.77700496
• Log P: -0.77223665
• 摩尔折射率: 127.423 cm^3
• 极化性: 43.883648 Å^3
• 极化表面积: 92.51 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: 9
• 质子供体: 0
• Log P: 0.14
• LOG S: 0.8
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8