3-[(dimethylamino)methyl]-1-[(4-methanesulfonylphenyl)methyl]piperidin-3-ol

• ChemBase编号: 692793
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(c1ccc(CN2CC(CN(C)C)(O)CCC2)cc1)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H26N2O3S/c1-17(2)12-16(19)9-4-10-18(13-16)11-14-5-7-15(8-6-14)22(3,20)21/h5-8,19H,4,9-13H2,1-3H3
• InChIKey: RGZOGCQFWFGUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(4-methanesulfonylphenyl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(4-methanesulfonylphenyl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[4-(methylsulfonyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9795468
• LogD (pH = 7.4): -1.5156223
• Log P: 0.4728269
• 摩尔折射率: 90.0165 cm^3
• 极化性: 35.8193 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -0.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5