N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 459282
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC1=CCCCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-20-9-5-8-18(14-20)15-24-16-19(10-11-21(24)25)22(26)23-13-12-17-6-3-2-4-7-17/h5-6,8-9,14,19H,2-4,7,10-13,15-16H2,1H3,(H,23,26)
• InChIKey: QEIKTIVYWUBHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.602585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5261412
• LogD (pH = 7.4): 2.5261414
• Log P: 2.5261414
• 摩尔折射率: 106.9092 cm^3
• 极化性: 41.183075 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.04
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6