1-[(3-methoxyphenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 463792
• 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(CCC2CCOCC2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C22H32N2O4/c1-23(11-8-17-9-12-28-13-10-17)22(26)19-6-7-21(25)24(16-19)15-18-4-3-5-20(14-18)27-2/h3-5,14,17,19H,6-13,15-16H2,1-2H3
• InChIKey: OFWHTUTVTAXRFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4629002
• LogD (pH = 7.4): 1.4629005
• Log P: 1.4629005
• 摩尔折射率: 108.5044 cm^3
• 极化性: 42.12616 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.77
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6