1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 534548
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(ncc(c1)CN1C(=O)CCC(C1)(c1ccccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-23(19-7-4-3-5-8-19)12-11-22(27)25(17-23)15-18-14-24-26(16-18)20-9-6-10-21(13-20)28-2/h3-10,13-14,16H,11-12,15,17H2,1-2H3
• InChIKey: NWELSEAVFGCVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6180022
• LogD (pH = 7.4): 3.618033
• Log P: 3.6180334
• 摩尔折射率: 110.1578 cm^3
• 极化性: 42.896473 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.43
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5