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

• ChemBase编号: 633091
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCc1c(nns1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1snnc1C
• InChI: InChI=1S/C18H24N4O3S/c1-13-16(26-21-20-13)10-19-12-18(24)7-4-8-22(17(18)23)11-14-5-3-6-15(9-14)25-2/h3,5-6,9,19,24H,4,7-8,10-12H2,1-2H3
• InChIKey: SBDYDPUQQKGWTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.86157995
• LogD (pH = 7.4): 0.7457065
• Log P: 1.0729462
• 摩尔折射率: 100.2989 cm^3
• 极化性: 38.52681 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: 1.28
• LOG S: -3.04
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7