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

• ChemBase编号: 741574
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H28N6O2/c1-24-11-7-14-6-2-3-10-21(14)16(23)13-22-15(17-18-19-22)12-20-8-4-5-9-20/h14H,2-13H2,1H3
• InChIKey: YIKUOAJVPUDBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyethyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(2-methoxyethyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 2-(2-methoxyethyl)-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): -1.0814921
• LogD (pH = 7.4): -0.22152561
• Log P: -0.18541735
• 摩尔折射率: 104.3666 cm^3
• 极化性: 35.028282 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 0.78
• LOG S: -0.3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6