1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 839365
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(c3n(ccn3)CC)CC2)cc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H27N5O/c1-4-25-14-11-23-21(25)18-9-12-26(13-10-18)22(28)19-5-7-20(8-6-19)27-17(3)15-16(2)24-27/h5-8,11,14-15,18H,4,9-10,12-13H2,1-3H3
• InChIKey: PIJXCVYAGHTKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8589481
• LogD (pH = 7.4): 2.5119517
• Log P: 2.5427692
• 摩尔折射率: 111.8697 cm^3
• 极化性: 42.250248 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.6
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4