3-chloro-N-(2-methoxyethyl)-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 371297
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)NC)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(=O)NC
• InChI: InChI=1S/C18H26ClN3O4/c1-20-17(23)12-22-8-5-14(6-9-22)26-16-4-3-13(11-15(16)19)18(24)21-7-10-25-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: ZZGPNUFEAGUYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.232576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1803179
• LogD (pH = 7.4): 0.2108609
• Log P: 0.36848298
• 摩尔折射率: 100.5992 cm^3
• 极化性: 38.747402 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.36
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8