3-methyl-1-[1-(6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 636839
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)c2cnc(NCc3n[nH]c(c3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)9-19(27)17-5-4-8-26(13-17)21(28)16-6-7-20(22-11-16)23-12-18-10-15(3)24-25-18/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: MUIVGAIIJYJFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-{1-[(6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 14.484224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3077269
• LogD (pH = 7.4): 2.419613
• Log P: 2.421259
• 摩尔折射率: 111.7632 cm^3
• 极化性: 41.176502 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.46
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7