4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]butan-1-one

• ChemBase编号: 723283
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(CC(N2C(C)CCCC2)C1)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H30N4O/c1-14-11-16(3)22(19-14)10-6-8-18(23)20-12-17(13-20)21-9-5-4-7-15(21)2/h11,15,17H,4-10,12-13H2,1-3H3
• InChIKey: AZPMMYOOUPLDNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]butan-1-one
• 别名: 1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]azetidin-3-yl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9790733
• LogD (pH = 7.4): 0.7937367
• Log P: 1.5499319
• 摩尔折射率: 104.1383 cm^3
• 极化性: 35.876583 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5