1-[(4-methoxypiperidin-1-yl)sulfonyl]-3-methyl-3-phenylpiperidine

• ChemBase编号: 363693
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(N1CC(c2ccccc2)(CCC1)C)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C18H28N2O3S/c1-18(16-7-4-3-5-8-16)11-6-12-20(15-18)24(21,22)19-13-9-17(23-2)10-14-19/h3-5,7-8,17H,6,9-15H2,1-2H3
• InChIKey: HDPLYYVOKSWHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxypiperidin-1-yl)sulfonyl]-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-(4-methoxypiperidin-1-ylsulfonyl)-3-methyl-3-phenylpiperidine
• 别名: 1-[(4-methoxypiperidin-1-yl)sulfonyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5917294
• LogD (pH = 7.4): 1.5917302
• Log P: 1.5917302
• 摩尔折射率: 96.0106 cm^3
• 极化性: 38.498188 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -4.79
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2