5-methyl-5-phenyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-2-one

• ChemBase编号: 606471
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC1(CC1)Cn1nccc1
• Canonical SMILES: O=C1CCC(CN1CC1(CC1)Cn1cccn1)(C)c1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-19(17-6-3-2-4-7-17)9-8-18(24)22(14-19)15-20(10-11-20)16-23-13-5-12-21-23/h2-7,12-13H,8-11,14-16H2,1H3
• InChIKey: PKXFOSHVROXCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-2-one
• 别名: 5-methyl-5-phenyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.762768
• LogD (pH = 7.4): 2.7629013
• Log P: 2.762903
• 摩尔折射率: 105.5352 cm^3
• 极化性: 36.739952 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5