4-methoxy-N-(2-methoxyethyl)-2-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 435276
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)C(CCC(=C)C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(CCC(=C)C)C)OC
• InChI: InChI=1S/C23H36N2O4/c1-17(2)6-7-18(3)25-13-10-19(11-14-25)29-22-16-20(28-5)8-9-21(22)23(26)24-12-15-27-4/h8-9,16,18-19H,1,6-7,10-15H2,2-5H3,(H,24,26)
• InChIKey: XDJBBGSJSRFRIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: 2-{[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.1985035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54279757
• LogD (pH = 7.4): 0.75977904
• Log P: 2.8364663
• 摩尔折射率: 116.6736 cm^3
• 极化性: 45.226402 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.95
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9