1-(cyclohexylmethyl)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 727645
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cc(c(cc2)OC)O)C)C1)CC1CCCCC1
• Canonical SMILES: COc1ccc(cc1O)CN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C22H32N2O4/c1-23(13-17-8-10-20(28-2)19(25)12-17)22(27)18-9-11-21(26)24(15-18)14-16-6-4-3-5-7-16/h8,10,12,16,18,25H,3-7,9,11,13-15H2,1-2H3
• InChIKey: YEDBZKQHTWMMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(3-hydroxy-4-methoxybenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.850244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.485197
• LogD (pH = 7.4): 2.4836895
• Log P: 2.4852166
• 摩尔折射率: 108.2588 cm^3
• 极化性: 42.0405 Å^3
• 极化表面积: 70.08 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: 2.2
• LOG S: -3.91
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6