1-[1-(methoxymethyl)cyclopropanecarbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 582875
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O2/c1-15-5-7-16(8-6-15)18-12-22-23-19(18)17-4-3-11-24(13-17)20(25)21(9-10-21)14-26-2/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: KAVZHLNKTCOOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclopropanecarbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclopropanecarbonyl]-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-{[1-(methoxymethyl)cyclopropyl]carbonyl}-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7347872
• LogD (pH = 7.4): 2.7348528
• Log P: 2.7348537
• 摩尔折射率: 103.1915 cm^3
• 极化性: 40.5541 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.82
• LOG S: -4.19
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5