(3S,4S)-N,N-diethyl-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-sulfonamide

• ChemBase编号: 539849
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)CC
• InChI: InChI=1S/C19H26N2O3S/c1-3-20(4-2)25(23,24)21-12-11-18(19(22)14-21)17-10-9-15-7-5-6-8-16(15)13-17/h5-10,13,18-19,22H,3-4,11-12,14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: HYLZXLVSLXNZHX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N,N-diethyl-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-sulfonamide
• IUPAC传统名: (3S,4S)-N,N-diethyl-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-sulfonamide
• 别名: (3S*,4S*)-N,N-diethyl-3-hydroxy-4-(2-naphthyl)piperidine-1-sulfonamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.3
• LOG S: -4.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.8807315
• LogD (pH = 7.4): 1.8807323
• Log P: 1.8807323
• 摩尔折射率: 100.4459 cm^3
• 极化性: 41.13055 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.428457
• 质子受体: 4
• 质子供体: 1