3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 765036
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCn1ccnc1CC)CC=C(C)C
• InChI: InChI=1S/C19H31N3O2/c1-4-17-20-10-13-21(17)12-7-18(24)22-11-5-8-19(14-22,15-23)9-6-16(2)3/h6,10,13,23H,4-5,7-9,11-12,14-15H2,1-3H3
• InChIKey: WIGISWCAKAPHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propan-1-one
• 别名: [1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79121715
• LogD (pH = 7.4): 1.5882323
• Log P: 1.7851722
• 摩尔折射率: 97.3647 cm^3
• 极化性: 37.385735 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7