N-{[(3S,4S)-3-hydroxy-1-[2-(propan-2-ylsulfanyl)acetyl]piperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 490679
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: N1(C(=O)CSC(C)C)C[C@H]([C@H](CNC(=O)c2occc2)CC1)O
• Canonical SMILES: CC(SCC(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)c1ccco1)C
• InChI: InChI=1S/C16H24N2O4S/c1-11(2)23-10-15(20)18-6-5-12(13(19)9-18)8-17-16(21)14-4-3-7-22-14/h3-4,7,11-13,19H,5-6,8-10H2,1-2H3,(H,17,21)/t12-,13+/m0/s1
• InChIKey: KKMAPIDDCRDPEI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-(propan-2-ylsulfanyl)acetyl]piperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(isopropylsulfanyl)acetyl]piperidin-4-yl]methyl}furan-2-carboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(isopropylthio)acetyl]piperidin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.904088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.031835176
• LogD (pH = 7.4): -0.031835288
• Log P: -0.031835165
• 摩尔折射率: 89.973 cm^3
• 极化性: 34.5185 Å^3
• 极化表面积: 82.78 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: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.23
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6