1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 584319
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H29N3O2/c1-15-19(16(2)23-22-15)9-10-20(25)24-12-11-21(3,26)18(14-24)13-17-7-5-4-6-8-17/h4-8,18,26H,9-14H2,1-3H3,(H,22,23)/t18-,21+/m0/s1
• InChIKey: KBUCCKNTIKQWDS-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: (3S*,4R*)-3-benzyl-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.576649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9839934
• LogD (pH = 7.4): 1.9873769
• Log P: 1.9874202
• 摩尔折射率: 104.4857 cm^3
• 极化性: 39.76625 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.41
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5