N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 609593
• 分子式: C16H26N6O3S
• 平均质量: 382.48104
• 单一同位素质量: 382.17870972
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCCn1c(nnn1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H26N6O3S/c1-13-4-8-21(9-5-13)11-15-18-19-20-22(15)7-2-3-16(23)17-14-6-10-26(24,25)12-14/h6,10,13-14H,2-5,7-9,11-12H2,1H3,(H,17,23)
• InChIKey: YOXQXCPJOOAWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.361168
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4146008
• LogD (pH = 7.4): -1.1037333
• Log P: -0.97870076
• 摩尔折射率: 110.8139 cm^3
• 极化性: 38.314346 Å^3
• 极化表面积: 110.08 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: 7
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.69
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 7