(4S)-4-hydroxy-3,3,4-trimethyl-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 565691
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: N1(C(=O)NCCc2sccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)NCCc1cccs1
• InChI: InChI=1S/C15H24N2O2S/c1-14(2)11-17(9-7-15(14,3)19)13(18)16-8-6-12-5-4-10-20-12/h4-5,10,19H,6-9,11H2,1-3H3,(H,16,18)/t15-/m0/s1
• InChIKey: DDUXANRGNYSPKA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-3,3,4-trimethyl-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: (4S)-4-hydroxy-3,3,4-trimethyl-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• 别名: (4S*)-4-hydroxy-3,3,4-trimethyl-N-[2-(2-thienyl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.452789
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8035209
• LogD (pH = 7.4): 1.8035214
• Log P: 1.8035214
• 摩尔折射率: 81.3224 cm^3
• 极化性: 31.486723 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.75
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3