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

• ChemBase编号: 519125
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2cnc(N(CC(C)C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N(CC(C)C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-15(2)11-19(25)18-7-6-10-24(14-18)21(26)17-8-9-20(22-12-17)23(5)13-16(3)4/h8-9,12,15-16,18H,6-7,10-11,13-14H2,1-5H3
• InChIKey: SRDSDDDDNODPBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.91927
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8978472
• LogD (pH = 7.4): 3.989819
• Log P: 3.9911375
• 摩尔折射率: 106.8147 cm^3
• 极化性: 40.36774 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: 3.24
• LOG S: -4.59
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7