N-(cyclohex-1-en-1-ylmethyl)-2-{4-[2-(2-oxopiperidin-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 427551
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)CN2C(=O)CCCC2)C(CC(=O)NCC2=CCCCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CN1CCCCC1=O)NCC1=CCCCC1
• InChI: InChI=1S/C20H31N3O4/c24-18(21-13-16-6-2-1-3-7-16)12-17-15-27-11-10-23(17)20(26)14-22-9-5-4-8-19(22)25/h6,17H,1-5,7-15H2,(H,21,24)
• InChIKey: HAPGKXJZWYGTOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-{4-[2-(2-oxopiperidin-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-{4-[2-(2-oxopiperidin-1-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-2-{4-[(2-oxo-1-piperidinyl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.544464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.033318203
• LogD (pH = 7.4): -0.033318114
• Log P: -0.03331811
• 摩尔折射率: 102.2214 cm^3
• 极化性: 39.49792 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6