1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 335649
• 分子式: C18H23FN4O3S
• 平均质量: 394.4636232
• 单一同位素质量: 394.14748984
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1c(nns1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1snnc1C)F
• InChI: InChI=1S/C18H23FN4O3S/c1-12-16(27-22-21-12)9-20-11-18(25)6-3-7-23(17(18)24)10-13-8-14(26-2)4-5-15(13)19/h4-5,8,20,25H,3,6-7,9-11H2,1-2H3
• InChIKey: QXOHJJOLWBPTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.718878
• LogD (pH = 7.4): 0.8884084
• Log P: 1.2156482
• 摩尔折射率: 100.5153 cm^3
• 极化性: 38.263702 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.27
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7