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

• ChemBase编号: 477612
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C15H26N6O2/c22-13-6-5-9-20(10-13)15(23)12-21-14(16-17-18-21)11-19-7-3-1-2-4-8-19/h13,22H,1-12H2
• InChIKey: LEDAUQOZPHVJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(3-hydroxypiperidin-1-yl)ethanone
• 别名: 1-{[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]acetyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8674135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6572881
• LogD (pH = 7.4): -0.52097356
• Log P: -0.44393492
• 摩尔折射率: 99.351 cm^3
• 极化性: 33.126007 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.64
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4