3-(2-ethyl-1H-imidazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 818882
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-3-18-20-7-11-22(18)10-6-19(24)23-8-4-17(5-9-23)16(2)21-12-14-25-15-13-21/h7,11,16-17H,3-6,8-10,12-15H2,1-2H3
• InChIKey: ZUUAPMHFVJOTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(1-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.643543
• LogD (pH = 7.4): -0.07311834
• Log P: 0.94293946
• 摩尔折射率: 99.1391 cm^3
• 极化性: 38.50164 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.41
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6