N-(2-{1-[(4-methylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)morpholine-4-carboxamide

• ChemBase编号: 726488
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1CCOCC1)NCCC1=CCCN(C1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(N1CCOCC1)NCCC1=CCCN(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O2/c1-17-4-6-19(7-5-17)16-22-10-2-3-18(15-22)8-9-21-20(24)23-11-13-25-14-12-23/h3-7H,2,8-16H2,1H3,(H,21,24)
• InChIKey: OCBHUXBBORSTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(4-methylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)morpholine-4-carboxamide
• IUPAC传统名: N-(2-{1-[(4-methylphenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)morpholine-4-carboxamide
• 别名: N-{2-[1-(4-methylbenzyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1530902
• LogD (pH = 7.4): 0.52405053
• Log P: 1.9309381
• 摩尔折射率: 102.2041 cm^3
• 极化性: 38.89475 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5