N-[3-(4-ethylpiperazin-1-yl)propyl]-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 524474
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(C(=O)NCCCN2CCN(CC2)CC)cccc1COC
• Canonical SMILES: COCc1cccc(n1)C(=O)NCCCN1CCN(CC1)CC
• InChI: InChI=1S/C17H28N4O2/c1-3-20-10-12-21(13-11-20)9-5-8-18-17(22)16-7-4-6-15(19-16)14-23-2/h4,6-7H,3,5,8-14H2,1-2H3,(H,18,22)
• InChIKey: MYVYERVFNUBHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethylpiperazin-1-yl)propyl]-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[3-(4-ethylpiperazin-1-yl)propyl]-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-[3-(4-ethylpiperazin-1-yl)propyl]-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.473223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5291724
• LogD (pH = 7.4): -0.80672336
• Log P: 0.4555205
• 摩尔折射率: 92.2323 cm^3
• 极化性: 35.537327 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.63
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8