3-(6-methoxynaphthalene-2-carbonyl)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine

• ChemBase编号: 537332
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1nn(c(n1)C)CCCN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C22H27N5O2/c1-16-23-24-25-27(16)12-4-11-26-10-3-5-20(15-26)22(28)19-7-6-18-14-21(29-2)9-8-17(18)13-19/h6-9,13-14,20H,3-5,10-12,15H2,1-2H3
• InChIKey: QNCXQGALJCSBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• 别名: (6-methoxy-2-naphthyl){1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.425734
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.405521
• LogD (pH = 7.4): 1.3614224
• Log P: 2.3694434
• 摩尔折射率: 125.8182 cm^3
• 极化性: 44.112507 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.49
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7