(3S,4R)-4-(3-methylthiophen-2-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 828212
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C20H21N3O2S/c1-13-6-8-26-19(13)17-5-7-23(12-18(17)24)20(25)15-4-2-3-14(9-15)16-10-21-22-11-16/h2-4,6,8-11,17-18,24H,5,7,12H2,1H3,(H,21,22)/t17-,18-/m1/s1
• InChIKey: SEOFXYSGYSUMJW-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9231067
• LogD (pH = 7.4): 2.9231884
• Log P: 2.9231896
• 摩尔折射率: 103.8098 cm^3
• 极化性: 40.013035 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: 2.51
• LOG S: -4.02
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3