1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 607884
• 分子式: C17H21F2N5O2
• 平均质量: 365.3777464
• 单一同位素质量: 365.16633138
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCn1cnnc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCn1cnnc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N5O2/c18-14-3-2-13(8-15(14)19)9-24-6-1-4-17(26,16(24)25)10-20-5-7-23-11-21-22-12-23/h2-3,8,11-12,20,26H,1,4-7,9-10H2
• InChIKey: ACFCDBHKLRYWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(1,2,4-triazol-4-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0931025
• LogD (pH = 7.4): -1.544283
• Log P: -0.11452372
• 摩尔折射率: 93.139 cm^3
• 极化性: 34.453217 Å^3
• 极化表面积: 83.28 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: 2
• Log P: -0.49
• LOG S: -2.76
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7