(3R,5R)-N-[2-(2-fluorophenoxy)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 546556
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCOc2c(F)cccc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCOc1ccccc1F
• InChI: InChI=1S/C19H26FN3O4/c20-16-3-1-2-4-17(16)27-8-5-22-18(24)14-11-15(13-21-12-14)19(25)23-6-9-26-10-7-23/h1-4,14-15,21H,5-13H2,(H,22,24)/t14-,15-/m1/s1
• InChIKey: KBHYOPXENQZERA-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.812927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9948566
• LogD (pH = 7.4): -1.518755
• Log P: 0.040185668
• 摩尔折射率: 97.1848 cm^3
• 极化性: 37.86753 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.32
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6