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

• ChemBase编号: 652389
• 分子式: C17H27N7OS
• 平均质量: 377.50758
• 单一同位素质量: 377.19977952
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1ncsc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCc1cscn1
• InChI: InChI=1S/C17H27N7OS/c1-14-5-9-23(10-6-14)11-16-20-21-22-24(16)8-2-3-17(25)18-7-4-15-12-26-13-19-15/h12-14H,2-11H2,1H3,(H,18,25)
• InChIKey: VIGIOWNEPMUWRK-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-[2-(1,3-thiazol-4-yl)ethyl]butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[2-(1,3-thiazol-4-yl)ethyl]butanamide
• 别名: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[2-(1,3-thiazol-4-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.917699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80938774
• LogD (pH = 7.4): 0.5017657
• Log P: 0.6268014
• 摩尔折射率: 114.351 cm^3
• 极化性: 38.757835 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: 0.86
• LOG S: -2.79
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 9