1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 446102
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(N3C(C)CCCC3)C2)cc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O/c1-15-12-17(3)25(22-15)19-9-7-18(8-10-19)21(26)23-13-20(14-23)24-11-5-4-6-16(24)2/h7-10,12,16,20H,4-6,11,13-14H2,1-3H3
• InChIKey: MSPWZPWGIIQBDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4905494
• LogD (pH = 7.4): 2.2417786
• Log P: 2.861816
• 摩尔折射率: 105.3138 cm^3
• 极化性: 40.411255 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3