N-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 438937
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(NCCC(=O)N1CCC(C(Cc2ccccc2)O)CC1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCNS(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O4S/c1-24(22,23)18-10-7-17(21)19-11-8-15(9-12-19)16(20)13-14-5-3-2-4-6-14/h2-6,15-16,18,20H,7-13H2,1H3
• InChIKey: TYRJYKSFQXYFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.217924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.104606956
• LogD (pH = 7.4): -0.10466467
• Log P: -0.10460615
• 摩尔折射率: 92.9433 cm^3
• 极化性: 36.949467 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.59
• LOG S: -2.29
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6