{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-phenylethyl)piperidin-4-yl}methanol

• ChemBase编号: 420769
• 分子式: C19H26ClN3O3S
• 平均质量: 411.94604
• 单一同位素质量: 411.13834039
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1c(C)nn(c1Cl)C)CCc1ccccc1
• InChI: InChI=1S/C19H26ClN3O3S/c1-15-17(18(20)22(2)21-15)27(25,26)23-12-10-19(14-24,11-13-23)9-8-16-6-4-3-5-7-16/h3-7,24H,8-14H2,1-2H3
• InChIKey: NAMYBARUUJWDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• IUPAC传统名: [1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• 别名: [1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0844984
• LogD (pH = 7.4): 2.0845165
• Log P: 2.0845168
• 摩尔折射率: 118.5475 cm^3
• 极化性: 42.064304 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.78
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5