1-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 464100
• 分子式: C20H31FN2O3S
• 平均质量: 398.5351432
• 单一同位素质量: 398.20394208
• SMILES: N1(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CCC(CC1)F
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN1CCC(CC1)F
• InChI: InChI=1S/C20H31FN2O3S/c1-25-20-12-16(13-22-6-4-17(21)5-7-22)2-3-19(20)26-15-18(24)14-23-8-10-27-11-9-23/h2-3,12,17-18,24H,4-11,13-15H2,1H3
• InChIKey: ZFUQYGCHMKPKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-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): -3.0800474
• LogD (pH = 7.4): 0.3923097
• Log P: 1.5579197
• 摩尔折射率: 108.901 cm^3
• 极化性: 42.433315 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: 2.07
• LOG S: -2.87
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8