1-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 512170
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(CC1)C(CC(C)C)O)C
• InChI: InChI=1S/C19H33N3O3/c1-5-25-11-10-22-17(13-15(4)20-22)19(24)21-8-6-16(7-9-21)18(23)12-14(2)3/h13-14,16,18,23H,5-12H2,1-4H3
• InChIKey: YMHJEFSGVOTGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-(1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• 极化性: 38.03763 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5095412
• LogD (pH = 7.4): 1.5096462
• Log P: 1.5096476
• 摩尔折射率: 110.729 cm^3

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.42