(4S)-4-hydroxy-3,3,4-trimethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 640036
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: N1(C(=O)NCc2sccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)NCc1cccs1
• InChI: InChI=1S/C14H22N2O2S/c1-13(2)10-16(7-6-14(13,3)18)12(17)15-9-11-5-4-8-19-11/h4-5,8,18H,6-7,9-10H2,1-3H3,(H,15,17)/t14-/m0/s1
• InChIKey: JAUHZJQGISDUJA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-3,3,4-trimethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: (4S)-4-hydroxy-3,3,4-trimethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
• 别名: (4S*)-4-hydroxy-3,3,4-trimethyl-N-(2-thienylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413436
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.51486
• LogD (pH = 7.4): 1.5148602
• Log P: 1.5148603
• 摩尔折射率: 76.457 cm^3
• 极化性: 29.650778 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2