N-cyclopropyl-2-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase编号: 469070
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)CC(CCC=C(C)C)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC(CCC=C(C)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H38N2O3/c1-18(2)6-5-7-19(3)17-27-14-12-21(13-15-27)30-24-16-22(29-4)10-11-23(24)25(28)26-20-8-9-20/h6,10-11,16,19-21H,5,7-9,12-15,17H2,1-4H3,(H,26,28)
• InChIKey: JMJAYJDEHFZMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• 别名: N-cyclopropyl-2-{[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7577244
• LogD (pH = 7.4): 2.083667
• Log P: 4.1286077
• 摩尔折射率: 123.1686 cm^3
• 极化性: 47.491627 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.72
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9