(3S,4R)-3-benzyl-4-methyl-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 622802
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C18H23N3O2/c1-13-10-16(20-19-13)17(22)21-9-8-18(2,23)15(12-21)11-14-6-4-3-5-7-14/h3-7,10,15,23H,8-9,11-12H2,1-2H3,(H,19,20)/t15-,18+/m0/s1
• InChIKey: QFYFEVNKDYUOIL-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.84734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2829424
• LogD (pH = 7.4): 1.2816142
• Log P: 1.283126
• 摩尔折射率: 90.5611 cm^3
• 极化性: 34.11458 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.31
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3