N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 742474
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCCC1=CCCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-24-14-11-19(12-15-24)27-20-9-8-18(16-21(20)26-2)22(25)23-13-10-17-6-4-3-5-7-17/h6,8-9,16,19H,3-5,7,10-15H2,1-2H3,(H,23,25)
• InChIKey: DKRFRXJNYZWFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.700677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0039960817
• LogD (pH = 7.4): 1.7635161
• Log P: 2.8343444
• 摩尔折射率: 109.6836 cm^3
• 极化性: 41.963055 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.82
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6