1-cyclopropanecarbonyl-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidine

• ChemBase编号: 497663
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(C2CN(C(=O)C3CCN(C(=O)C4CC4)CC3)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H26N4O2/c1-12-9-13(2)22(19-12)16-10-21(11-16)18(24)15-5-7-20(8-6-15)17(23)14-3-4-14/h9,14-16H,3-8,10-11H2,1-2H3
• InChIKey: STKNFJCPNRDTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35643902
• LogD (pH = 7.4): 0.3591007
• Log P: 0.35913473
• 摩尔折射率: 102.0908 cm^3
• 极化性: 34.855587 Å^3
• 极化表面积: 58.44 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: 0.68
• LOG S: -2.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3