N-[3-(2-methylphenyl)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 705663
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOCC1)Nc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C23H29N3O2/c1-18-5-2-3-8-22(18)19-6-4-7-20(17-19)24-23(27)26-11-9-21(10-12-26)25-13-15-28-16-14-25/h2-8,17,21H,9-16H2,1H3,(H,24,27)
• InChIKey: QZPSAFVYZVTVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methylphenyl)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(2-methylphenyl)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(2'-methylbiphenyl-3-yl)-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.279064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4153773
• LogD (pH = 7.4): 3.001222
• Log P: 3.2937152
• 摩尔折射率: 114.0941 cm^3
• 极化性: 44.574516 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.59
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3