ethyl 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 469438
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)cc(cc1n1cccn1)C)CC1CCCCO1
• InChI: InChI=1S/C26H37N3O3/c1-4-31-25(30)26(18-22-8-5-6-15-32-22)9-13-28(14-10-26)19-23-21(3)16-20(2)17-24(23)29-12-7-11-27-29/h7,11-12,16-17,22H,4-6,8-10,13-15,18-19H2,1-3H3
• InChIKey: YTGGZTZJNBIMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[2,4-dimethyl-6-(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): 1.7150378
• LogD (pH = 7.4): 3.428545
• Log P: 4.7202806
• 摩尔折射率: 128.5385 cm^3
• 极化性: 50.08354 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: 4.81
• LOG S: -5.13
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6