(3S,4R)-1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 677491
• 分子式: C14H16ClN3O2S
• 平均质量: 325.81374
• 单一同位素质量: 325.06517545
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c(c[nH]n1)Cl
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C14H16ClN3O2S/c1-8-3-5-21-13(8)9-2-4-18(7-11(9)19)14(20)12-10(15)6-16-17-12/h3,5-6,9,11,19H,2,4,7H2,1H3,(H,16,17)/t9-,11-/m1/s1
• InChIKey: BXWYFIYTJBNECT-MWLCHTKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.108104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2658484
• LogD (pH = 7.4): 2.2650158
• Log P: 2.2658594
• 摩尔折射率: 83.1064 cm^3
• 极化性: 31.107092 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.22
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2