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

• ChemBase编号: 354866
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCn1ccnc1C
• InChI: InChI=1S/C18H24N4O2/c1-15-20-8-11-21(15)10-6-18(23)22-9-3-5-17(13-22)24-14-16-4-2-7-19-12-16/h2,4,7-8,11-12,17H,3,5-6,9-10,13-14H2,1H3
• InChIKey: JNXROYALVFKKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 3-[({1-[3-(2-methyl-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): -0.59030646
• LogD (pH = 7.4): 0.23777218
• Log P: 0.48231187
• 摩尔折射率: 91.4602 cm^3
• 极化性: 35.34857 Å^3
• 极化表面积: 60.25 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: 0.36
• LOG S: -0.6
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6