N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-4-methylpiperidine-4-carboxamide

• ChemBase编号: 517926
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: C(=O)(C1(CCNCC1)C)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)C1(C)CCNCC1
• InChI: InChI=1S/C15H24N2O2S/c1-15(4-6-16-7-5-15)14(19)17-10-12(11-18)9-13-3-2-8-20-13/h2-3,8,12,16,18H,4-7,9-11H2,1H3,(H,17,19)
• InChIKey: BBGZQYHVODLKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-4-methylpiperidine-4-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.259897
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.031503
• LogD (pH = 7.4): -1.4269106
• Log P: 1.1934152
• 摩尔折射率: 81.6092 cm^3
• 极化性: 31.869408 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 1.15
• LOG S: -2.34
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6