(3S,4R)-4-methyl-1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 645938
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(nn1C)c1cccs1)C
• InChI: InChI=1S/C19H27N3O2S/c1-13(2)10-14-12-22(8-7-19(14,3)24)18(23)16-11-15(20-21(16)4)17-6-5-9-25-17/h5-6,9,11,13-14,24H,7-8,10,12H2,1-4H3/t14-,19+/m0/s1
• InChIKey: SVOHQOSKWNXVCA-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-1-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6834364
• LogD (pH = 7.4): 2.6834393
• Log P: 2.6834395
• 摩尔折射率: 111.8943 cm^3
• 极化性: 39.659817 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: 1.92
• LOG S: -3.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4