N-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide

• ChemBase编号: 734914
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N(CCC(=O)N1C(CCc2ccc(cc2)O)CCCC1)C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H28N2O4S/c1-19(25(2,23)24)14-12-18(22)20-13-4-3-5-16(20)9-6-15-7-10-17(21)11-8-15/h7-8,10-11,16,21H,3-6,9,12-14H2,1-2H3
• InChIKey: NAKUAMJWSBXXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• 别名: N-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3317361
• LogD (pH = 7.4): 1.3284066
• Log P: 1.331779
• 摩尔折射率: 98.0216 cm^3
• 极化性: 38.844177 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.18
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6