N-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide

• ChemBase编号: 405937
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(c2ccccc2)(CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O3S/c1-16(14-7-4-3-5-8-14)10-6-12-18(13-16)15(19)9-11-17-22(2,20)21/h3-5,7-8,17H,6,9-13H2,1-2H3
• InChIKey: HPPMWUSUTJUTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
• IUPAC传统名: N-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
• 别名: N-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.218024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77097505
• LogD (pH = 7.4): 0.7709174
• Log P: 0.7709759
• 摩尔折射率: 86.4699 cm^3
• 极化性: 34.543415 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.29
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4