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

• ChemBase编号: 706851
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c12C(C(=O)N3CC(c4ccccc4)(c4ccccc4)CCC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N5O/c30-23(21-14-7-8-17-29-22(21)25-26-27-29)28-16-9-15-24(18-28,19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-6,10-13,21H,7-9,14-18H2
• InChIKey: MHEFFYSGFDQAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diphenyl-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine
• IUPAC传统名: 3,3-diphenyl-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine
• 别名: 9-[(3,3-diphenylpiperidin-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): 3.8279529
• LogD (pH = 7.4): 3.8279529
• Log P: 3.8279529
• 摩尔折射率: 139.676 cm^3
• 极化性: 44.502884 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: 3.25
• LOG S: -5.23
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3