1-[1-(6-{[2-(1H-imidazol-4-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one

• ChemBase编号: 602199
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)c2cnc(NCCc3nc[nH]c3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)10-19(27)17-4-3-9-26(13-17)21(28)16-5-6-20(24-11-16)23-8-7-18-12-22-14-25-18/h5-6,11-12,14-15,17H,3-4,7-10,13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: UOZWIYYMXOKPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-{[2-(1H-imidazol-4-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
• IUPAC传统名: 1-[1-(6-{[2-(1H-imidazol-4-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
• 别名: 1-{1-[(6-{[2-(1H-imidazol-4-yl)ethyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.448659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0595824
• LogD (pH = 7.4): 1.9621775
• Log P: 2.0360565
• 摩尔折射率: 110.5803 cm^3
• 极化性: 41.187565 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: 1.33
• LOG S: -3.13
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8