2-hydroxy-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}benzamide

• ChemBase编号: 730589
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)NCCC2CN(C3CCN(CC3)C)CCO2)c(O)cccc1
• Canonical SMILES: CN1CCC(CC1)N1CCOC(C1)CCNC(=O)c1ccccc1O
• InChI: InChI=1S/C19H29N3O3/c1-21-10-7-15(8-11-21)22-12-13-25-16(14-22)6-9-20-19(24)17-4-2-3-5-18(17)23/h2-5,15-16,23H,6-14H2,1H3,(H,20,24)
• InChIKey: KHOGEXBWCKVPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}benzamide
• IUPAC传统名: 2-hydroxy-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}benzamide
• 别名: 2-hydroxy-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.151192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6660721
• LogD (pH = 7.4): -0.34465632
• Log P: 0.2558417
• 摩尔折射率: 99.0943 cm^3
• 极化性: 38.155037 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.58
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5