3-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 675903
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCc1n(ccn1)CC
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1nccn1CC
• InChI: InChI=1S/C20H28N4O3/c1-3-23-11-9-22-18(23)13-21-15-20(26)8-5-10-24(19(20)25)14-16-6-4-7-17(12-16)27-2/h4,6-7,9,11-12,21,26H,3,5,8,10,13-15H2,1-2H3
• InChIKey: QAVZPDBQLYHZKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.764192
• LogD (pH = 7.4): 0.57614213
• Log P: 0.7555795
• 摩尔折射率: 103.5524 cm^3
• 极化性: 40.21649 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.64
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8