N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 497341
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C(=O)CCC(C(=O)NCCC2=CCCCC2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C21H35N3O3/c25-20-8-7-19(21(26)22-10-9-18-5-2-1-3-6-18)17-24(20)12-4-11-23-13-15-27-16-14-23/h5,19H,1-4,6-17H2,(H,22,26)
• InChIKey: PVQWVEKMNLPUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.86536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59468806
• LogD (pH = 7.4): 0.7000039
• Log P: 0.8194434
• 摩尔折射率: 107.7924 cm^3
• 极化性: 41.619656 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8