(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-ol

• ChemBase编号: 318557
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C20H27N3O3/c1-14-6-5-7-15(10-14)17-16(11-21-22-17)18(24)23-9-8-20(25,13-26-4)19(2,3)12-23/h5-7,10-11,25H,8-9,12-13H2,1-4H3,(H,21,22)/t20-/m1/s1
• InChIKey: CCPSCHBDSIRFBK-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.80865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2884185
• LogD (pH = 7.4): 2.2882788
• Log P: 2.2884471
• 摩尔折射率: 101.8393 cm^3
• 极化性: 39.843014 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4