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

• ChemBase编号: 643366
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN1CC=C(CC1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCC(=CC1)C
• InChI: InChI=1S/C21H32N2O4/c1-17-6-8-22(9-7-17)14-18-4-3-5-20(25-2)21(18)27-16-19(24)15-23-10-12-26-13-11-23/h3-6,19,24H,7-16H2,1-2H3
• InChIKey: MVNYEDJLSUXEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-6-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{2-methoxy-6-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-{2-methoxy-6-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6234581
• LogD (pH = 7.4): 1.0880162
• Log P: 1.6568224
• 摩尔折射率: 107.9698 cm^3
• 极化性: 41.967083 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.81
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8