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

• ChemBase编号: 415519
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(c2ncc(C(=O)N3CC(C(=O)CC(C)C)CCC3)cc2)CC(n2nccc2)C1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CC(C1)n1cccn1)C
• InChI: InChI=1S/C22H29N5O2/c1-16(2)11-20(28)18-5-3-9-25(13-18)22(29)17-6-7-21(23-12-17)26-14-19(15-26)27-10-4-8-24-27/h4,6-8,10,12,16,18-19H,3,5,9,11,13-15H2,1-2H3
• InChIKey: SJLKSMZJMACTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919348
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7840278
• LogD (pH = 7.4): 2.8635364
• Log P: 2.8646574
• 摩尔折射率: 123.7641 cm^3
• 极化性: 42.2918 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.77
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6