3-[2-(3,4-difluorophenyl)ethyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine

• ChemBase编号: 833705
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: c12n(nnn1)ccc(C(=O)N1CC(CCc3cc(c(cc3)F)F)CCC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H19F2N5O/c20-16-6-5-13(10-17(16)21)3-4-14-2-1-8-25(12-14)19(27)15-7-9-26-18(11-15)22-23-24-26/h5-7,9-11,14H,1-4,8,12H2
• InChIKey: HXCBPSIGUZWNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine
• 别名: 7-({3-[2-(3,4-difluorophenyl)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): 3.624609
• LogD (pH = 7.4): 3.6246092
• Log P: 3.6246092
• 摩尔折射率: 109.366 cm^3
• 极化性: 35.482456 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: 2.02
• LOG S: -3.63
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4