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

• ChemBase编号: 413160
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2cnc(NC3CCCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NC1CCCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-15(2)12-19(25)17-6-5-11-24(14-17)21(26)16-9-10-20(22-13-16)23-18-7-3-4-8-18/h9-10,13,15,17-18H,3-8,11-12,14H2,1-2H3,(H,22,23)
• InChIKey: YXBCSWOWKFGPNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.346049
• LogD (pH = 7.4): 3.4645119
• Log P: 3.4662707
• 摩尔折射率: 105.2489 cm^3
• 极化性: 39.640705 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6