(3S)-3-ethyl-4-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]morpholine

• ChemBase编号: 765600
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)C2CCN(C(=O)c3ccncc3)CC2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C18H25N3O3/c1-2-16-13-24-12-11-21(16)18(23)15-5-9-20(10-6-15)17(22)14-3-7-19-8-4-14/h3-4,7-8,15-16H,2,5-6,9-13H2,1H3/t16-/m0/s1
• InChIKey: MENFWMHUHDZKPN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]morpholine
• 别名: (3S)-3-ethyl-4-[(1-isonicotinoylpiperidin-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48480988
• LogD (pH = 7.4): 0.48764664
• Log P: 0.48768294
• 摩尔折射率: 90.7877 cm^3
• 极化性: 34.82993 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.06
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3