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

• ChemBase编号: 525398
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCN1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCN1CCCCC1)F
• InChI: InChI=1S/C21H32FN3O3/c1-28-18-6-7-19(22)17(14-18)15-25-12-5-8-21(27,20(25)26)16-23-9-13-24-10-3-2-4-11-24/h6-7,14,23,27H,2-5,8-13,15-16H2,1H3
• InChIKey: YMPGSMPWXRUPLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.18513454
• Log P: 1.5076385
• 摩尔折射率: 107.3902 cm^3
• 极化性: 41.72182 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.452598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7357008

Provided by Chembridge

• Log P: 1.73
• LOG S: -3.55
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2