N-{2-methyl-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 570700
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C(=O)(Nc1c(cc(c2c(CN3CCOCC3)cccc2)cc1)C)c1cnccc1
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1cccnc1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C24H25N3O2/c1-18-15-19(8-9-23(18)26-24(28)20-6-4-10-25-16-20)22-7-3-2-5-21(22)17-27-11-13-29-14-12-27/h2-10,15-16H,11-14,17H2,1H3,(H,26,28)
• InChIKey: BKWDBXGLIXLNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-methyl-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl}pyridine-3-carboxamide
• 别名: N-[3-methyl-2'-(morpholin-4-ylmethyl)biphenyl-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.125999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7700765
• LogD (pH = 7.4): 3.3965032
• Log P: 3.7310014
• 摩尔折射率: 117.2292 cm^3
• 极化性: 45.485634 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5