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

• ChemBase编号: 582238
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(c2n(ccn2)CCOC)CCC1)C)C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H31N5O2/c1-15-18(16(2)23(3)22-15)7-8-19(26)25-10-5-6-17(14-25)20-21-9-11-24(20)12-13-27-4/h9,11,17H,5-8,10,12-14H2,1-4H3
• InChIKey: HICFSMDFZCTNDG-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-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4005438
• LogD (pH = 7.4): 1.0338159
• Log P: 1.0616688
• 摩尔折射率: 117.2047 cm^3
• 极化性: 40.1888 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: 1.02
• LOG S: -2.79
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7