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

• ChemBase编号: 837773
• 分子式: C16H28N6OS
• 平均质量: 352.49812
• 单一同位素质量: 352.20453055
• SMILES: c1(n(nnn1)CCCC(=O)NC1CCSC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC1CSCC1
• InChI: InChI=1S/C16H28N6OS/c1-13-4-8-21(9-5-13)11-15-18-19-20-22(15)7-2-3-16(23)17-14-6-10-24-12-14/h13-14H,2-12H2,1H3,(H,17,23)
• InChIKey: PDYJFHKKKVKLFQ-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-(thiolan-3-yl)butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(thiolan-3-yl)butanamide
• 别名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}-N-(tetrahydro-3-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.200053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87405634
• LogD (pH = 7.4): 0.43681186
• Log P: 0.5618439
• 摩尔折射率: 110.0945 cm^3
• 极化性: 37.375664 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.46
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7