3-[2-(4-fluorophenyl)ethyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine

• ChemBase编号: 599378
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(CCc3ccc(F)cc3)CCC1)c2
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C19H20FN5O/c20-17-8-5-14(6-9-17)3-4-15-2-1-11-24(12-15)19(26)16-7-10-18-21-22-23-25(18)13-16/h5-10,13,15H,1-4,11-12H2
• InChIKey: XXIWGRIBKGZFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• 别名: 6-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4819071
• LogD (pH = 7.4): 3.4819071
• Log P: 3.4819071
• 摩尔折射率: 109.1496 cm^3
• 极化性: 35.74183 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.54
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4