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

• ChemBase编号: 831928
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCC1(O)CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCC1(O)CCCC1
• InChI: InChI=1S/C21H32N2O3/c1-17-6-4-7-18(14-17)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: UBYJJHYIFASTOW-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-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[2-(1-hydroxycyclopentyl)ethyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-({[2-(1-hydroxycyclopentyl)ethyl]amino}methyl)-1-(3-methylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451492
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2768818
• LogD (pH = 7.4): 0.093363024
• Log P: 1.8153468
• 摩尔折射率: 103.0512 cm^3
• 极化性: 40.38728 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7