3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-(4-methanesulfonylphenyl)urea

• ChemBase编号: 571380
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCCN2C(CO)CCCC2)cc1)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-24(22,23)15-7-5-13(6-8-15)18-16(21)17-9-11-19-10-3-2-4-14(19)12-20/h5-8,14,20H,2-4,9-12H2,1H3,(H2,17,18,21)
• InChIKey: AOXHNBKVBNIWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-(4-methanesulfonylphenyl)urea
• IUPAC传统名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-(4-methanesulfonylphenyl)urea
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-[4-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.70927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4415646
• LogD (pH = 7.4): -0.667525
• Log P: 0.18007097
• 摩尔折射率: 94.6216 cm^3
• 极化性: 36.670498 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6