1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine

• ChemBase编号: 652014
• 分子式: C22H29F2N3
• 平均质量: 373.4825664
• 单一同位素质量: 373.23295438
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)(F)F
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C22H29F2N3/c1-26-15-20(16-27-13-11-22(23,24)12-14-27)21(25-26)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,15,17H,2-6,11-14,16H2,1H3
• InChIKey: BUDKXHRPECOIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine
• IUPAC传统名: 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-4,4-difluoropiperidine
• 别名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0189824
• LogD (pH = 7.4): 4.7898955
• Log P: 5.560292
• 摩尔折射率: 116.0625 cm^3
• 极化性: 41.290398 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.29
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4