N-({6-[3-(morpholin-4-ylmethyl)phenyl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 715003
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c(c2cc(CN3CCOCC3)ccc2)ccc(c1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H23N3O2/c1-15(23)20-12-17-5-6-19(21-13-17)18-4-2-3-16(11-18)14-22-7-9-24-10-8-22/h2-6,11,13H,7-10,12,14H2,1H3,(H,20,23)
• InChIKey: YPIHKFMEJXHUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[3-(morpholin-4-ylmethyl)phenyl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[3-(morpholin-4-ylmethyl)phenyl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[3-(morpholin-4-ylmethyl)phenyl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.577194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0643317
• LogD (pH = 7.4): 1.3103381
• Log P: 1.4561604
• 摩尔折射率: 94.1997 cm^3
• 极化性: 37.820904 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: 1.3
• LOG S: -2.68
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5