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

• ChemBase编号: 653762
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC(C(=O)N(CC2CCOCC2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C21H30N2O4/c1-22(13-16-8-10-27-11-9-16)21(25)18-6-7-20(24)23(15-18)14-17-4-3-5-19(12-17)26-2/h3-5,12,16,18H,6-11,13-15H2,1-2H3
• InChIKey: NTLTVJUYGNRSAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.096285
• LogD (pH = 7.4): 1.0962856
• Log P: 1.0962856
• 摩尔折射率: 103.8264 cm^3
• 极化性: 40.287964 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.07
• LOG S: -1.41
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5