N1-(4-methylpyridin-2-yl)-N2-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethane-1,2-diamine

• ChemBase编号: 420798
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N1CCC(CC1)NCCNc1nccc(c1)C)C1OCCC1
• Canonical SMILES: Cc1ccnc(c1)NCCNC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C18H28N4O2/c1-14-4-7-20-17(13-14)21-9-8-19-15-5-10-22(11-6-15)18(23)16-3-2-12-24-16/h4,7,13,15-16,19H,2-3,5-6,8-12H2,1H3,(H,20,21)
• InChIKey: GZMRORISPGZMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(4-methylpyridin-2-yl)-N2-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethane-1,2-diamine
• IUPAC传统名: N1-(4-methylpyridin-2-yl)-N2-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethane-1,2-diamine
• 别名: N-(4-methylpyridin-2-yl)-N'-[1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.952457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8939998
• LogD (pH = 7.4): -1.5344837
• Log P: 0.6691597
• 摩尔折射率: 95.636 cm^3
• 极化性: 36.40518 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.1
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6