1-(1-{6-[butyl(methyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 540289
• 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(CCCC)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CCCCN(c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-5-6-11-23(4)20-10-9-17(14-22-20)21(26)24-12-7-8-18(15-24)19(25)13-16(2)3/h9-10,14,16,18H,5-8,11-13,15H2,1-4H3
• InChIKey: YRCCAAXOCGJECN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919266
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9769526
• LogD (pH = 7.4): 4.069407
• Log P: 4.0707335
• 摩尔折射率: 106.9441 cm^3
• 极化性: 40.36775 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.75
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8