3-methyl-3-phenyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 540536
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C1(C(=O)N2CC(c3ccccc3)(CCC2)C)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-19(17-7-3-2-4-8-17)9-5-13-22(15-19)18(24)20(10-11-20)16-23-14-6-12-21-23/h2-4,6-8,12,14H,5,9-11,13,15-16H2,1H3
• InChIKey: WBTOFHKYFWAAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 3-methyl-3-phenyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• 别名: 3-methyl-3-phenyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.118796
• LogD (pH = 7.4): 3.1189282
• Log P: 3.1189299
• 摩尔折射率: 105.741 cm^3
• 极化性: 36.739933 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4