4-[(3-methylphenyl)sulfanyl]-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine

• ChemBase编号: 727483
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c12C(C(=O)N3CCC(Sc4cc(ccc4)C)CC3)CCCCn1nnn2
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C19H25N5OS/c1-14-5-4-6-16(13-14)26-15-8-11-23(12-9-15)19(25)17-7-2-3-10-24-18(17)20-21-22-24/h4-6,13,15,17H,2-3,7-12H2,1H3
• InChIKey: UAGPAOHLPDBTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine
• 别名: 9-({4-[(3-methylphenyl)thio]piperidin-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7109702
• LogD (pH = 7.4): 2.7109702
• Log P: 2.7109702
• 摩尔折射率: 117.3994 cm^3
• 极化性: 39.729748 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.99
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3