[3-(2-phenylethyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 684912
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)(CO)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-16(2)18-13-19(23-22-18)20(26)24-12-6-10-21(14-24,15-25)11-9-17-7-4-3-5-8-17/h3-5,7-8,13,16,25H,6,9-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: SPIBEQCJFPNWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenylethyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• 别名: [1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2-phenylethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• LogD (pH = 7.4): 3.2038121
• Log P: 3.2058256
• 摩尔折射率: 104.371 cm^3
• 极化性: 39.56066 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.722288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2056992

Provided by Chembridge

• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2