N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 718797
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(N2CCC(NC(=O)C3(COC)CCC3)CC2)c(C#N)cccn1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C18H24N4O2/c1-24-13-18(7-3-8-18)17(23)21-15-5-10-22(11-6-15)16-14(12-19)4-2-9-20-16/h2,4,9,15H,3,5-8,10-11,13H2,1H3,(H,21,23)
• InChIKey: SZDUBTDHZHKXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.375384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.486001
• LogD (pH = 7.4): 1.4869182
• Log P: 1.4869299
• 摩尔折射率: 92.2175 cm^3
• 极化性: 34.957573 Å^3
• 极化表面积: 78.25 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.7
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5