2-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 743837
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCOCC1)COc1c(cc(CN2CC=C(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N1CCOCC1)CN1CCC(=CC1)C
• InChI: InChI=1S/C20H28N2O4/c1-16-5-7-21(8-6-16)14-17-3-4-18(19(13-17)24-2)26-15-20(23)22-9-11-25-12-10-22/h3-5,13H,6-12,14-15H2,1-2H3
• InChIKey: RCIULVVEESRZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{2-methoxy-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}-1-(morpholin-4-yl)ethanone
• 别名: 4-({2-methoxy-4-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}acetyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.539772
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0701816
• LogD (pH = 7.4): 0.6927819
• Log P: 1.3869057
• 摩尔折射率: 101.6884 cm^3
• 极化性: 39.191998 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 1.78
• LOG S: -3.35
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6