2,2,3-trimethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]methyl}but-3-enamide

• ChemBase编号: 699003
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C2CCN(CC2)C)CC(CNC(=O)C(C(=C)C)(C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)CNC(=O)C(C(=C)C)(C)C
• InChI: InChI=1S/C19H35N3O/c1-15(2)19(3,4)18(23)20-13-16-7-6-10-22(14-16)17-8-11-21(5)12-9-17/h16-17H,1,6-14H2,2-5H3,(H,20,23)
• InChIKey: FIIPDOGKTKJKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3-trimethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]methyl}but-3-enamide
• IUPAC传统名: 2,2,3-trimethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]methyl}but-3-enamide
• 别名: 2,2,3-trimethyl-N-[(1'-methyl-1,4'-bipiperidin-3-yl)methyl]but-3-enamide

理论计算性质

JChem

• Acid pKa: 16.207018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1642978
• LogD (pH = 7.4): -0.8370229
• Log P: 1.9326359
• 摩尔折射率: 97.6135 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5