N-(4-chloro-2,5-dimethoxyphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 322770
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1cc(c(cc1OC)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)N1CCC(CC1)N1CCOCC1)OC
• InChI: InChI=1S/C18H26ClN3O4/c1-24-16-12-15(17(25-2)11-14(16)19)20-18(23)22-5-3-13(4-6-22)21-7-9-26-10-8-21/h11-13H,3-10H2,1-2H3,(H,20,23)
• InChIKey: YXHKTDFDKURRBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2,5-dimethoxyphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2,5-dimethoxyphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6733465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45656723
• LogD (pH = 7.4): 1.1292564
• Log P: 1.4217706
• 摩尔折射率: 101.6479 cm^3
• 极化性: 38.82537 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.96
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4