3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 617225
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(NC(=O)CCN2CCC(c3cc(O)ccc3)CC2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C17H21N3O2S/c21-15-3-1-2-14(12-15)13-4-8-20(9-5-13)10-6-16(22)19-17-18-7-11-23-17/h1-3,7,11-13,21H,4-6,8-10H2,(H,18,19,22)
• InChIKey: DIFBYBQNHAIXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.005815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27235356
• LogD (pH = 7.4): 1.4666904
• Log P: 2.4746325
• 摩尔折射率: 92.4976 cm^3
• 极化性: 34.973057 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.21
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5