3-methyl-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}but-2-enamide

• ChemBase编号: 742065
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C2CCN(CC2)C)CC(OCC1)CCNC(=O)C=C(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCOC(C1)CCNC(=O)C=C(C)C
• InChI: InChI=1S/C17H31N3O2/c1-14(2)12-17(21)18-7-4-16-13-20(10-11-22-16)15-5-8-19(3)9-6-15/h12,15-16H,4-11,13H2,1-3H3,(H,18,21)
• InChIKey: BESOMVKJDABYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}but-2-enamide
• IUPAC传统名: 3-methyl-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}but-2-enamide
• 别名: 3-methyl-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}but-2-enamide

理论计算性质

JChem

• Acid pKa: 16.050417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5464292
• LogD (pH = 7.4): -1.23616
• Log P: 0.526354
• 摩尔折射率: 91.0461 cm^3
• 极化性: 35.294422 Å^3
• 极化表面积: 44.81 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: 0.86
• LOG S: -2.19
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5