N-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 634426
• 分子式: C16H28N2O2S
• 平均质量: 312.47072
• 单一同位素质量: 312.18714915
• SMILES: S(=O)(=O)(NC1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)C
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H28N2O2S/c1-13(2)15-6-4-14(5-7-15)12-18-10-8-16(9-11-18)17-21(3,19)20/h4,15-17H,1,5-12H2,2-3H3/t15-/m1/s1
• InChIKey: TYINLNAPSXTSJK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3488609
• LogD (pH = 7.4): 0.42043734
• Log P: 1.1728512
• 摩尔折射率: 88.4084 cm^3
• 极化性: 35.092403 Å^3
• 极化表面积: 49.41 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: 2.52
• LOG S: -2.62
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4