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

• ChemBase编号: 512321
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN(C1CCCCC1)C)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN(C1CCCCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-22(18-9-4-3-5-10-18)16-21(25)12-7-13-23(20(21)24)15-17-8-6-11-19(14-17)26-2/h6,8,11,14,18,25H,3-5,7,9-10,12-13,15-16H2,1-2H3
• InChIKey: XHJJQGSUBABWDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.786275
• LogD (pH = 7.4): 0.08115531
• Log P: 2.6782444
• 摩尔折射率: 103.3216 cm^3
• 极化性: 40.520317 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.63
• LOG S: -2.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5