3-[2-(3,4-difluorophenyl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine

• ChemBase编号: 733556
• 分子式: C17H23F2N5
• 平均质量: 335.3948264
• 单一同位素质量: 335.1921522
• SMILES: n1nn(cn1)CCCN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)CCCn1cnnn1
• InChI: InChI=1S/C17H23F2N5/c18-16-7-6-14(11-17(16)19)4-5-15-3-1-8-23(12-15)9-2-10-24-13-20-21-22-24/h6-7,11,13,15H,1-5,8-10,12H2
• InChIKey: KMQJTFDEWCVLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[3-(1H-tetrazol-1-yl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46921536
• LogD (pH = 7.4): 0.66776043
• Log P: 2.9550002
• 摩尔折射率: 102.7625 cm^3
• 极化性: 33.418827 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.64
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7