1-[(3-methoxyphenyl)methyl]-N-methyl-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 324953
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC(C(=O)N(C2CCOCC2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C20H28N2O4/c1-21(17-8-10-26-11-9-17)20(24)16-6-7-19(23)22(14-16)13-15-4-3-5-18(12-15)25-2/h3-5,12,16-17H,6-11,13-14H2,1-2H3
• InChIKey: PIVDWNGEIPGRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-methyl-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-methyl-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-methyl-6-oxo-N-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63568366
• LogD (pH = 7.4): 0.63568485
• Log P: 0.63568485
• 摩尔折射率: 99.0084 cm^3
• 极化性: 38.4505 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.86
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4