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

• ChemBase编号: 389357
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: N1(C(=O)CSC(C)C)C[C@H]([C@H](CNC(=O)N2CCOCC2)CC1)O
• Canonical SMILES: CC(SCC(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H29N3O4S/c1-12(2)24-11-15(21)19-4-3-13(14(20)10-19)9-17-16(22)18-5-7-23-8-6-18/h12-14,20H,3-11H2,1-2H3,(H,17,22)/t13-,14+/m0/s1
• InChIKey: AEVHSFFGGURXAZ-UONOGXRCSA-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}morpholine-4-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(isopropylsulfanyl)acetyl]piperidin-4-yl]methyl}morpholine-4-carboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(isopropylthio)acetyl]piperidin-4-yl}methyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.39976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0509503
• LogD (pH = 7.4): -1.0509502
• Log P: -1.05095
• 摩尔折射率: 94.4562 cm^3
• 极化性: 36.74314 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.94
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5