(3R,5S)-5-(morpholine-4-carbonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 619965
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2ncsc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCc1cscn1
• InChI: InChI=1S/C16H24N4O3S/c21-15(18-2-1-14-10-24-11-19-14)12-7-13(9-17-8-12)16(22)20-3-5-23-6-4-20/h10-13,17H,1-9H2,(H,18,21)/t12-,13+/m1/s1
• InChIKey: SEOPYOVIKYBBRY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(morpholine-4-carbonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(morpholine-4-carbonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R*,5S*)-5-(morpholin-4-ylcarbonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.212075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.080147
• LogD (pH = 7.4): -2.60376
• Log P: -1.0448153
• 摩尔折射率: 90.4144 cm^3
• 极化性: 35.302723 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.13
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5