1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 511214
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CN2CCC(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-14-18(2)26(23-17)21-10-13-25(15-21)22(27)16-24-11-8-20(9-12-24)19-6-4-3-5-7-19/h3-7,14,20-21H,8-13,15-16H2,1-2H3
• InChIKey: HJCBHNKBQUHGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21553755
• LogD (pH = 7.4): 1.5235184
• Log P: 2.0884657
• 摩尔折射率: 119.7741 cm^3
• 极化性: 41.714695 Å^3
• 极化表面积: 41.37 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: 3.03
• LOG S: -4.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4