N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 817205
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)C2(COC)CCC2)cccn1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-25-16-20(10-8-11-20)19(24)22-15-17-9-7-12-21-18(17)23-13-5-3-2-4-6-14-23/h7,9,12H,2-6,8,10-11,13-16H2,1H3,(H,22,24)
• InChIKey: UDOWMIZLGWBVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.67

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.510254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5869443
• LogD (pH = 7.4): 3.2605155
• Log P: 3.2849278
• 摩尔折射率: 100.9315 cm^3
• 极化性: 38.630875 Å^3
• 极化表面积: 54.46 Å^2