N-methyl-N-{3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl}methanesulfonamide

• ChemBase编号: 664178
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(N(CCC(=O)N1CCC(CC1)CCc1ccccc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)CCc1ccccc1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H28N2O3S/c1-19(24(2,22)23)13-12-18(21)20-14-10-17(11-15-20)9-8-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3
• InChIKey: SHCLDQCGJXKOPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4278346
• LogD (pH = 7.4): 1.4278347
• Log P: 1.4278347
• 摩尔折射率: 96.2475 cm^3
• 极化性: 38.14603 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.38
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6