N-(1-methoxybutan-2-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 473128
• 分子式: C15H28N6O2
• 平均质量: 324.42182
• 单一同位素质量: 324.22737417
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)Cn1nnnc1CN1CCC(CC1)C)CC
• InChI: InChI=1S/C15H28N6O2/c1-4-13(11-23-3)16-15(22)10-21-14(17-18-19-21)9-20-7-5-12(2)6-8-20/h12-13H,4-11H2,1-3H3,(H,16,22)
• InChIKey: BXURZKVASIIHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-(1-methoxybutan-2-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[1-(methoxymethyl)propyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.879409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65792763
• LogD (pH = 7.4): 0.2502206
• Log P: 0.2914988
• 摩尔折射率: 100.8847 cm^3
• 极化性: 33.912327 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.28
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6