N-(adamantan-1-yl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 528736
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)CCC(C(=O)NC23CC4CC(C2)CC(C3)C4)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H32N2O3/c1-29-21-4-2-3-16(10-21)14-26-15-20(5-6-22(26)27)23(28)25-24-11-17-7-18(12-24)9-19(8-17)13-24/h2-4,10,17-20H,5-9,11-15H2,1H3,(H,25,28)
• InChIKey: VAZILJKBCKSDDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.329191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.542228
• LogD (pH = 7.4): 2.5422292
• Log P: 2.5422292
• 摩尔折射率: 111.253 cm^3
• 极化性: 43.6522 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4