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

• ChemBase编号: 381757
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(CCc2n(ccn2)C)CCCC1)C)C
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H31N5O/c1-15-18(16(2)24(4)22-15)9-11-20(26)25-13-6-5-7-17(25)8-10-19-21-12-14-23(19)3/h12,14,17H,5-11,13H2,1-4H3
• InChIKey: KISFFQCTOMMPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.057444
• LogD (pH = 7.4): 1.7548527
• Log P: 1.7934166
• 摩尔折射率: 115.2845 cm^3
• 极化性: 39.484634 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.28
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6