1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 475006
• 分子式: C19H26FN5O3
• 平均质量: 391.4398432
• 单一同位素质量: 391.20196794
• SMILES: n1nc(cn1CCNCC1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCn1nnc(c1)C)F
• InChI: InChI=1S/C19H26FN5O3/c1-14-11-25(23-22-14)9-7-21-13-19(27)6-3-8-24(18(19)26)12-15-10-16(28-2)4-5-17(15)20/h4-5,10-11,21,27H,3,6-9,12-13H2,1-2H3
• InChIKey: CSUZAVQAVFMLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(4-methyl-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-(4-methyl-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.353308
• LogD (pH = 7.4): -0.79777265
• Log P: 0.61870307
• 摩尔折射率: 113.17 cm^3
• 极化性: 38.998104 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: 0.48
• LOG S: -2.46
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8