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

• ChemBase编号: 612214
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C2CN(C(=O)CCc3ccncc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H26N4O2/c1-25-14-13-22-12-10-21-19(22)17-3-2-11-23(15-17)18(24)5-4-16-6-8-20-9-7-16/h6-10,12,17H,2-5,11,13-15H2,1H3
• InChIKey: HQFABSZUQTXJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 4-(3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31003442
• LogD (pH = 7.4): 1.0556428
• Log P: 1.0852047
• 摩尔折射率: 96.4032 cm^3
• 极化性: 37.186783 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: 0.66
• LOG S: -0.96
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7