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

• ChemBase编号: 376706
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(C(CN2CC(CNC(=O)C=C(C)C)CCC2)(C)C)CCOCC1
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C19H35N3O2/c1-16(2)12-18(23)20-13-17-6-5-7-21(14-17)15-19(3,4)22-8-10-24-11-9-22/h12,17H,5-11,13-15H2,1-4H3,(H,20,23)
• InChIKey: LSHQZGCJPRHWKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.25478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8588637
• LogD (pH = 7.4): -0.693515
• Log P: 1.6059364
• 摩尔折射率: 100.2867 cm^3
• 极化性: 38.979473 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6