2-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 842388
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC2CC=CCC2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CC1CCC=CC1)OC
• InChI: InChI=1S/C23H34N2O4/c1-27-15-12-24-23(26)21-9-8-20(28-2)16-22(21)29-19-10-13-25(14-11-19)17-18-6-4-3-5-7-18/h3-4,8-9,16,18-19H,5-7,10-15,17H2,1-2H3,(H,24,26)
• InChIKey: XEBAUWKXPFSFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95094556
• LogD (pH = 7.4): 0.22568801
• Log P: 2.464412
• 摩尔折射率: 116.3157 cm^3
• 极化性: 44.49916 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.22
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7