1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 474919
• 分子式: C18H24FN5O3
• 平均质量: 377.4132632
• 单一同位素质量: 377.18631787
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCn1nncc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCn1nncc1)F
• InChI: InChI=1S/C18H24FN5O3/c1-27-15-3-4-16(19)14(11-15)12-23-8-2-5-18(26,17(23)25)13-20-6-9-24-10-7-21-22-24/h3-4,7,10-11,20,26H,2,5-6,8-9,12-13H2,1H3
• InChIKey: SRVLBPWJTLWYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4669943
• LogD (pH = 7.4): -0.89377487
• Log P: 0.4873329
• 摩尔折射率: 108.5785 cm^3
• 极化性: 37.24172 Å^3
• 极化表面积: 92.51 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: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.28
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8