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

• ChemBase编号: 490365
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H21N3O2S/c1-13-8-11-26-19(13)16-7-10-23(12-18(16)24)20(25)15-4-2-14(3-5-15)17-6-9-21-22-17/h2-6,8-9,11,16,18,24H,7,10,12H2,1H3,(H,21,22)/t16-,18-/m1/s1
• InChIKey: LFNMTDIBWUFVEI-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.215444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3088913
• LogD (pH = 7.4): 3.3090382
• Log P: 3.30904
• 摩尔折射率: 103.4378 cm^3
• 极化性: 40.0126 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: 2.72
• LOG S: -4.2
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3