ethyl 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 497775
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(F)ccc1n1cccn1)CC1CCCCO1
• InChI: InChI=1S/C24H32FN3O3/c1-2-30-23(29)24(17-21-6-3-4-15-31-21)9-13-27(14-10-24)18-19-16-20(25)7-8-22(19)28-12-5-11-26-28/h5,7-8,11-12,16,21H,2-4,6,9-10,13-15,17-18H2,1H3
• InChIKey: LCEZHSAFZVIPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5418203
• LogD (pH = 7.4): 3.2766259
• Log P: 3.8361397
• 摩尔折射率: 118.6725 cm^3
• 极化性: 46.20927 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.89
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6