(3R,4R)-1-(4-chloro-1H-pyrazole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 411681
• 分子式: C15H22ClN3O3
• 平均质量: 327.80648
• 单一同位素质量: 327.13496926
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(c[nH]n1)Cl
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C15H22ClN3O3/c1-10-9-19(14(20)13-12(16)8-17-18-13)5-4-15(10,21)11-2-6-22-7-3-11/h8,10-11,21H,2-7,9H2,1H3,(H,17,18)/t10-,15+/m1/s1
• InChIKey: WHNYOXCZIGWTCY-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.117822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7082452
• LogD (pH = 7.4): 0.7074312
• Log P: 0.70825595
• 摩尔折射率: 84.3738 cm^3
• 极化性: 32.106033 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.14
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2