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

• ChemBase编号: 440417
• 分子式: C14H22N6O3S
• 平均质量: 354.42788
• 单一同位素质量: 354.14740959
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H22N6O3S/c1-11-2-5-19(6-3-11)8-13-16-17-18-20(13)9-14(21)15-12-4-7-24(22,23)10-12/h4,7,11-12H,2-3,5-6,8-10H2,1H3,(H,15,21)
• InChIKey: CKQRFFCEHZDDNG-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)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.687125
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6233958
• LogD (pH = 7.4): -1.5060973
• Log P: -1.5043747
• 摩尔折射率: 101.3595 cm^3
• 极化性: 34.658524 Å^3
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.34
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 5