N-cyclopropyl-3-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]propanamide

• ChemBase编号: 393007
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)CCC(=O)NC1CC1)OC
• InChI: InChI=1S/C20H28N2O4/c1-25-16-6-7-18(26-2)17(13-16)20(24)22-11-9-14(10-12-22)3-8-19(23)21-15-4-5-15/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,21,23)
• InChIKey: MROCWJPOPOGOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(2,5-dimethoxybenzoyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.326074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5444742
• LogD (pH = 7.4): 1.5444745
• Log P: 1.5444745
• 摩尔折射率: 99.3443 cm^3
• 极化性: 38.225338 Å^3
• 极化表面积: 67.87 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: 1.15
• LOG S: -3.89
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5