3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 384293
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H32N4O2/c1-13-11-23(12-14(2)25-13)17-7-9-22(10-8-17)19(24)6-5-18-15(3)20-21-16(18)4/h13-14,17H,5-12H2,1-4H3,(H,20,21)/t13-,14+
• InChIKey: LIILQHMMPPTBIT-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}propan-1-one
• 别名: (2R*,6S*)-4-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5162258
• LogD (pH = 7.4): 0.25329325
• Log P: 0.9725435
• 摩尔折射率: 100.374 cm^3
• 极化性: 38.414062 Å^3
• 极化表面积: 61.46 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: 1.9
• LOG S: -3.36
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4