1-(3-methoxypiperidin-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 822430
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C14H24N6O2/c1-22-12-5-4-8-19(9-12)14(21)11-20-13(15-16-17-20)10-18-6-2-3-7-18/h12H,2-11H2,1H3
• InChIKey: IYSRQRYINDFSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypiperidin-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-(3-methoxypiperidin-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 3-methoxy-1-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5860206
• LogD (pH = 7.4): -0.726054
• Log P: -0.68994576
• 摩尔折射率: 94.9002 cm^3
• 极化性: 31.364838 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.07
• LOG S: 0.85
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4