3-hydroxy-3-({[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 717275
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C1(=O)C(O)(CNCc2nc(cs2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1csc(n1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-16-14-26-18(22-16)13-21-15-20(25)10-6-12-23(19(20)24)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,14,21,25H,5-6,9-13,15H2,1H3
• InChIKey: NVWMGOBHUSQZJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29041114
• LogD (pH = 7.4): 1.7671683
• Log P: 1.9746295
• 摩尔折射率: 103.645 cm^3
• 极化性: 40.497578 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.5
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8