3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 724753
• 分子式: C18H20ClFN2O2S
• 平均质量: 382.8800032
• 单一同位素质量: 382.09180479
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1sc(cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1ccc(s1)Cl
• InChI: InChI=1S/C18H20ClFN2O2S/c19-16-7-6-15(25-16)10-21-12-18(24)8-1-9-22(17(18)23)11-13-2-4-14(20)5-3-13/h2-7,21,24H,1,8-12H2
• InChIKey: PBZWKJPLPPTROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-({[(5-chloro-2-thienyl)methyl]amino}methyl)-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7128004
• LogD (pH = 7.4): 2.4471345
• Log P: 3.203694
• 摩尔折射率: 96.2331 cm^3
• 极化性: 37.584095 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6