3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 417131
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H32N2O3/c1-28-21-9-5-8-20(17-21)24-22(26)11-10-18-12-14-25(15-13-18)23(27)16-19-6-3-2-4-7-19/h5-6,8-9,17-18H,2-4,7,10-16H2,1H3,(H,24,26)
• InChIKey: LNECIFICZFJMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.296499
• LogD (pH = 7.4): 3.2964993
• Log P: 3.2964995
• 摩尔折射率: 113.1851 cm^3
• 极化性: 43.016254 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: 3.41
• LOG S: -5.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6