3-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 642938
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC(CCC(=O)N3CCCC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H34N4O/c1-19-16-20(2)28(25-19)23-7-5-6-22(17-23)18-26-14-10-21(11-15-26)8-9-24(29)27-12-3-4-13-27/h5-7,16-17,21H,3-4,8-15,18H2,1-2H3
• InChIKey: OROWRSNVZRLNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22485405
• LogD (pH = 7.4): 1.2358192
• Log P: 3.0838804
• 摩尔折射率: 119.4182 cm^3
• 极化性: 46.163116 Å^3
• 极化表面积: 41.37 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: 3.01
• LOG S: -4.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6