N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)propane-2-sulfonamide

• ChemBase编号: 777492
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(C=C)ccc2)CCC1)C(C)C
• Canonical SMILES: C=Cc1cccc(c1)CN1CCCC(C1)CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C18H28N2O2S/c1-4-16-7-5-8-17(11-16)13-20-10-6-9-18(14-20)12-19-23(21,22)15(2)3/h4-5,7-8,11,15,18-19H,1,6,9-10,12-14H2,2-3H3
• InChIKey: GPBOZZQTPZSSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)propane-2-sulfonamide
• IUPAC传统名: N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)propane-2-sulfonamide
• 别名: N-{[1-(3-vinylbenzyl)piperidin-3-yl]methyl}propane-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.437775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.071758136
• LogD (pH = 7.4): 1.844998
• Log P: 2.7563267
• 摩尔折射率: 96.8478 cm^3
• 极化性: 38.36344 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.67
• LOG S: -2.93
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6