3-methyl-N-({1-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)but-2-enamide

• ChemBase编号: 560466
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C2CCN(CC2)CC(C)C)CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)N1CCC(C1)CNC(=O)C=C(C)C)C
• InChI: InChI=1S/C19H35N3O/c1-15(2)11-19(23)20-12-17-5-10-22(14-17)18-6-8-21(9-7-18)13-16(3)4/h11,16-18H,5-10,12-14H2,1-4H3,(H,20,23)
• InChIKey: QSQZXXRGNKPIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)but-2-enamide
• IUPAC传统名: 3-methyl-N-({1-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)but-2-enamide
• 别名: N-{[1-(1-isobutylpiperidin-4-yl)pyrrolidin-3-yl]methyl}-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 16.181297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7990694
• LogD (pH = 7.4): -1.3952576
• Log P: 1.9351813
• 摩尔折射率: 98.7304 cm^3
• 极化性: 38.30042 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.96
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6