1-[(2-methoxyphenyl)methyl]-N-{2-[methyl(2-phenylethyl)amino]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 609009
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN(CCc1ccccc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCN(CCc1ccccc1)C
• InChI: InChI=1S/C25H33N3O3/c1-27(16-14-20-8-4-3-5-9-20)17-15-26-25(30)22-12-13-24(29)28(19-22)18-21-10-6-7-11-23(21)31-2/h3-11,22H,12-19H2,1-2H3,(H,26,30)
• InChIKey: UMURCEOUBGGWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-{2-[methyl(2-phenylethyl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-{2-[methyl(2-phenylethyl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.749753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38277727
• LogD (pH = 7.4): 1.37049
• Log P: 2.4826016
• 摩尔折射率: 123.0229 cm^3
• 极化性: 47.67502 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9