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

• ChemBase编号: 855385
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(C(=O)CCC(C(=O)N(CC2CCOCC2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(CC1CCOCC1)C)C
• InChI: InChI=1S/C17H31N3O3/c1-18(2)8-9-20-13-15(4-5-16(20)21)17(22)19(3)12-14-6-10-23-11-7-14/h14-15H,4-13H2,1-3H3
• InChIKey: XQWAWZRHPCNFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-(oxan-4-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-(oxan-4-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-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): -3.306548
• LogD (pH = 7.4): -1.5512335
• Log P: -0.45187172
• 摩尔折射率: 90.7697 cm^3
• 极化性: 35.23421 Å^3
• 极化表面积: 53.09 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: 0.21
• LOG S: 0.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5