N,N-dimethyl-2-[2-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 613838
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N(C)C)c(c2c(CN3CCOCC3)cccc2)nccc1
• Canonical SMILES: CN(C(=O)c1cccnc1c1ccccc1CN1CCOCC1)C
• InChI: InChI=1S/C19H23N3O2/c1-21(2)19(23)17-8-5-9-20-18(17)16-7-4-3-6-15(16)14-22-10-12-24-13-11-22/h3-9H,10-14H2,1-2H3
• InChIKey: FOTQEFMUZRJDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[2-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-[2-(4-morpholinylmethyl)phenyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29952163
• LogD (pH = 7.4): 1.6638426
• Log P: 1.8095378
• 摩尔折射率: 95.1543 cm^3
• 极化性: 37.608776 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.47
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4