1-{1-[4-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]ethyl}piperidine

• ChemBase编号: 668491
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(n(nnn1)C)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1nnnn1C)N1CCCCC1
• InChI: InChI=1S/C15H21N5/c1-12(20-10-4-3-5-11-20)13-6-8-14(9-7-13)15-16-17-18-19(15)2/h6-9,12H,3-5,10-11H2,1-2H3
• InChIKey: XDISMZURNOFGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-{1-[4-(1-methyl-1,2,3,4-tetrazol-5-yl)phenyl]ethyl}piperidine
• 别名: 1-{1-[4-(1-methyl-1H-tetrazol-5-yl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8120309
• LogD (pH = 7.4): 0.43165472
• Log P: 2.58582
• 摩尔折射率: 103.7397 cm^3
• 极化性: 31.11348 Å^3

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.13