4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide

• ChemBase编号: 575006
• 分子式: C22H29N7OS
• 平均质量: 439.57696
• 单一同位素质量: 439.21542958
• SMILES: c1(n(nnn1)CCCC(=O)NCc1c(ncs1)c1ccccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C22H29N7OS/c1-17-9-12-28(13-10-17)15-20-25-26-27-29(20)11-5-8-21(30)23-14-19-22(24-16-31-19)18-6-3-2-4-7-18/h2-4,6-7,16-17H,5,8-15H2,1H3,(H,23,30)
• InChIKey: DISGPYGGBPQRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide
• 别名: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.034679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0379015
• LogD (pH = 7.4): 2.3487995
• Log P: 2.473832
• 摩尔折射率: 134.7221 cm^3
• 极化性: 47.8107 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.14
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 9