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

• ChemBase编号: 411189
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: N1(C(=O)c2cc(Cn3nccc3)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)Cn1cccn1
• InChI: InChI=1S/C21H23N3O2S/c1-15-7-11-27-20(15)18-6-10-23(14-19(18)25)21(26)17-5-2-4-16(12-17)13-24-9-3-8-22-24/h2-5,7-9,11-12,18-19,25H,6,10,13-14H2,1H3/t18-,19-/m1/s1
• InChIKey: RLMUDFYFXCZZTR-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.12399
• LogD (pH = 7.4): 3.124112
• Log P: 3.1241136
• 摩尔折射率: 118.5022 cm^3
• 极化性: 40.42911 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.92
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4