1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 408192
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O)C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-5-7-18(21-13-14)20(26)9-11-24(12-10-20)19(25)8-6-17-15(2)22-23(4)16(17)3/h5,7,13,26H,6,8-12H2,1-4H3
• InChIKey: JIQRSKQMVXGCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-(5-methyl-2-pyridinyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9815542
• LogD (pH = 7.4): 1.1008993
• Log P: 1.1026646
• 摩尔折射率: 112.9656 cm^3
• 极化性: 38.71172 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4