1-[1-(6-{[2-(1H-imidazol-2-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one

• ChemBase编号: 517995
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)c2cnc(NCCc3ncc[nH]3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCCc1ncc[nH]1)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)12-18(27)17-4-3-11-26(14-17)21(28)16-5-6-19(25-13-16)22-8-7-20-23-9-10-24-20/h5-6,9-10,13,15,17H,3-4,7-8,11-12,14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: VRJBCOLYJSVDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-{[2-(1H-imidazol-2-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
• IUPAC传统名: 1-[1-(6-{[2-(1H-imidazol-2-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
• 别名: 1-{1-[(6-{[2-(1H-imidazol-2-yl)ethyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 13.640509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.903717
• LogD (pH = 7.4): 1.8226753
• Log P: 2.027751
• 摩尔折射率: 110.4295 cm^3
• 极化性: 41.186512 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.88
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8