N-(2-{4-[(3-hydroxyphenyl)methyl]morpholin-2-yl}ethyl)pyridine-3-carboxamide

• ChemBase编号: 529792
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(c1cnccc1)NCCC1OCCN(Cc2cc(O)ccc2)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCOC(C1)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H23N3O3/c23-17-5-1-3-15(11-17)13-22-9-10-25-18(14-22)6-8-21-19(24)16-4-2-7-20-12-16/h1-5,7,11-12,18,23H,6,8-10,13-14H2,(H,21,24)
• InChIKey: GDSRNTMMXQRBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(3-hydroxyphenyl)methyl]morpholin-2-yl}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{4-[(3-hydroxyphenyl)methyl]morpholin-2-yl}ethyl)pyridine-3-carboxamide
• 别名: N-{2-[4-(3-hydroxybenzyl)morpholin-2-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 9.416926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08501205
• LogD (pH = 7.4): 1.1095886
• Log P: 1.1706685
• 摩尔折射率: 96.0989 cm^3
• 极化性: 36.84251 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.66
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6