3-methyl-1-(1-{6-[methyl(prop-2-en-1-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one

• ChemBase编号: 478589
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2cnc(N(CC=C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: C=CCN(c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-5-10-22(4)19-9-8-16(13-21-19)20(25)23-11-6-7-17(14-23)18(24)12-15(2)3/h5,8-9,13,15,17H,1,6-7,10-12,14H2,2-4H3
• InChIKey: NHQNXHPBZCWMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{6-[methyl(prop-2-en-1-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(1-{6-[methyl(prop-2-en-1-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• 别名: 1-[1-({6-[allyl(methyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.91931
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3919747
• LogD (pH = 7.4): 3.4768782
• Log P: 3.4780843
• 摩尔折射率: 102.2332 cm^3
• 极化性: 38.284676 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7