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

• ChemBase编号: 385966
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCC1(O)CCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCC1(O)CCCC1
• InChI: InChI=1S/C21H32N2O4/c1-27-18-7-4-6-17(14-18)15-23-13-5-10-21(26,19(23)24)16-22-12-11-20(25)8-2-3-9-20/h4,6-7,14,22,25-26H,2-3,5,8-13,15-16H2,1H3
• InChIKey: WRBMOMHZXJOCLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451491
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9479744
• LogD (pH = 7.4): -0.57772964
• Log P: 1.1442542
• 摩尔折射率: 104.4732 cm^3
• 极化性: 41.146183 Å^3
• 极化表面积: 82.03 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: 3
• Log P: 1.05
• LOG S: -2.84
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8