1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 453549
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C2CN(C(=O)CCn3nccc3C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C18H27N5O2/c1-15-5-7-20-23(15)10-6-17(24)22-9-3-4-16(14-22)18-19-8-11-21(18)12-13-25-2/h5,7-8,11,16H,3-4,6,9-10,12-14H2,1-2H3
• InChIKey: UHBNBNAPUQTNGP-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-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09601145
• LogD (pH = 7.4): 0.53515184
• Log P: 0.5629777
• 摩尔折射率: 107.4886 cm^3
• 极化性: 36.673805 Å^3
• 极化表面积: 65.18 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: 0.65
• LOG S: -2.27
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7