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

• ChemBase编号: 597324
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: N1(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CC=C(CC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN1CCC(=CC1)C
• InChI: InChI=1S/C21H32N2O3S/c1-17-5-7-22(8-6-17)14-18-3-4-20(21(13-18)25-2)26-16-19(24)15-23-9-11-27-12-10-23/h3-5,13,19,24H,6-12,14-16H2,1-2H3
• InChIKey: BEDSHMNMBWIZNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4326646
• LogD (pH = 7.4): 1.043696
• Log P: 2.2364817
• 摩尔折射率: 114.2554 cm^3
• 极化性: 44.338245 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.77
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8