N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 685494
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CCCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-3-16-6-7-18(21-13-16)15-22(2)20(24)17-5-4-10-23(14-17)19-8-11-25-12-9-19/h6-7,13,17,19H,3-5,8-12,14-15H2,1-2H3
• InChIKey: XCSPRQGKTZXSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-1-(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): -1.9237081
• LogD (pH = 7.4): -0.9371768
• Log P: 1.5670458
• 摩尔折射率: 99.8828 cm^3
• 极化性: 38.94147 Å^3
• 极化表面积: 45.67 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: 3.02
• LOG S: -3.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5