2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 353790
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(CC(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H29N3O3/c1-12-11-21(17(22)10-16-13(2)19-20-14(16)3)7-6-18(12,23)15-4-8-24-9-5-15/h12,15,23H,4-11H2,1-3H3,(H,19,20)/t12-,18+/m1/s1
• InChIKey: SSILGBPXLYPXJS-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.212746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.026379224
• LogD (pH = 7.4): 0.029418858
• Log P: 0.029457817
• 摩尔折射率: 93.7336 cm^3
• 极化性: 35.684673 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.4
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3