3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 678831
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(OCc2cnccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-15(2)21-22-18(14)7-8-19(24)23-10-4-6-17(12-23)25-13-16-5-3-9-20-11-16/h3,5,9,11,17H,4,6-8,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: FQFIGCKPAVMGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 3-[({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4520574
• LogD (pH = 7.4): 1.5116163
• Log P: 1.5124446
• 摩尔折射率: 97.7471 cm^3
• 极化性: 37.10268 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.64
• LOG S: -1.8
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6