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

• ChemBase编号: 355629
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: C(=O)(C=C(C)C)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)C=C(C)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H35N3O/c1-5-21(19(23)14-16(2)3)15-17-6-12-22(13-7-17)18-8-10-20(4)11-9-18/h14,17-18H,5-13,15H2,1-4H3
• InChIKey: MHTCGBJVSJQYJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4103935
• LogD (pH = 7.4): -1.0839522
• Log P: 1.674374
• 摩尔折射率: 99.3313 cm^3
• 极化性: 38.30042 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 1.9
• LOG S: -1.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4