methyl 4-[(4-{[3-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 490465
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C24H25N3O3S/c1-30-24(29)19-7-5-17(6-8-19)14-27-11-9-18(10-12-27)23(28)26-21-4-2-3-20(13-21)22-15-31-16-25-22/h2-8,13,15-16,18H,9-12,14H2,1H3,(H,26,28)
• InChIKey: CHKIXBDGFYQSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{[3-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{[3-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-{[4-({[3-(1,3-thiazol-4-yl)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.790928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2886537
• LogD (pH = 7.4): 3.048505
• Log P: 4.1174006
• 摩尔折射率: 123.2578 cm^3
• 极化性: 47.94243 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6