3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 366869
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(OCc2ncccc2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H26N4O2/c1-2-18-21-10-13-22(18)12-8-19(24)23-11-5-7-17(14-23)25-15-16-6-3-4-9-20-16/h3-4,6,9-10,13,17H,2,5,7-8,11-12,14-15H2,1H3
• InChIKey: ULZKLBANZDUHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 2-[({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2622252
• LogD (pH = 7.4): 1.0672761
• Log P: 1.2643197
• 摩尔折射率: 95.5649 cm^3
• 极化性: 37.18829 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.16
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7