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

• ChemBase编号: 736521
• 分子式: C19H30N8OS
• 平均质量: 418.5595
• 单一同位素质量: 418.22632862
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H30N8OS/c1-15-3-5-24(6-4-15)12-18-21-22-23-27(18)13-19(28)26-9-7-25(8-10-26)11-17-14-29-16(2)20-17/h14-15H,3-13H2,1-2H3
• InChIKey: YQHCEHBKTQTVPS-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}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1084703
• LogD (pH = 7.4): 0.013166749
• Log P: 0.057975076
• 摩尔折射率: 125.5847 cm^3
• 极化性: 43.156013 Å^3
• 极化表面积: 83.28 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: 8
• 质子供体: 0
• Log P: 1.74
• LOG S: -0.2
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6