3-[(cycloheptylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 492137
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CCCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-26-19-11-6-8-17(14-19)15-23-13-7-12-21(25,20(23)24)16-22-18-9-4-2-3-5-10-18/h6,8,11,14,18,22,25H,2-5,7,9-10,12-13,15-16H2,1H3
• InChIKey: XXWRKFJPFJVKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cycloheptylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(cycloheptylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-[(cycloheptylamino)methyl]-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.466662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46615696
• LogD (pH = 7.4): 0.39300165
• Log P: 2.7397652
• 摩尔折射率: 102.6279 cm^3
• 极化性: 40.520317 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.39
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5