4-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 724118
• 分子式: C16H26N6OS
• 平均质量: 350.48224
• 单一同位素质量: 350.18888048
• SMILES: c12C(C(=O)N3CCC(N4CCSCC4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C16H26N6OS/c23-16(14-3-1-2-6-22-15(14)17-18-19-22)21-7-4-13(5-8-21)20-9-11-24-12-10-20/h13-14H,1-12H2
• InChIKey: ZSKUOQQXCZUISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)thiomorpholine
• 别名: 9-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6061535
• LogD (pH = 7.4): -0.87721276
• Log P: 0.35497
• 摩尔折射率: 108.7911 cm^3
• 极化性: 36.57846 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2