N-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 353195
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(NC1CCN(CC2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H26N2O3S/c1-23(20,21)18-16-6-9-19(10-7-16)13-14-8-11-22-17-5-3-2-4-15(17)12-14/h2-5,14,16,18H,6-13H2,1H3
• InChIKey: PUPOYNFHNZPBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
• 别名: N-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.536491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1492317
• LogD (pH = 7.4): -0.45786646
• Log P: 0.90670437
• 摩尔折射率: 91.5865 cm^3
• 极化性: 36.569103 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.72
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3