1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 688825
• 分子式: C17H21F2N5O
• 平均质量: 349.3783464
• 单一同位素质量: 349.17141676
• SMILES: n1nn(cn1)CCC(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CCn1cnnn1
• InChI: InChI=1S/C17H21F2N5O/c18-15-4-1-5-16(19)14(15)7-6-13-3-2-9-23(11-13)17(25)8-10-24-12-20-21-22-24/h1,4-5,12-13H,2-3,6-11H2
• InChIKey: QKLAKNYPVNFNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2318013
• LogD (pH = 7.4): 2.2318015
• Log P: 2.2318015
• 摩尔折射率: 102.2776 cm^3
• 极化性: 33.264572 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.45
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6