N-ethyl-1-(2-methoxyacetyl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 507031
• 分子式: C17H30N2O4
• 平均质量: 326.4311
• 单一同位素质量: 326.22055745
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N(CC1CCOCC1)CC
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(CC1CCOCC1)CC
• InChI: InChI=1S/C17H30N2O4/c1-3-18(11-14-6-9-23-10-7-14)17(21)15-5-4-8-19(12-15)16(20)13-22-2/h14-15H,3-13H2,1-2H3
• InChIKey: SSAVSEBKBXFLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-methoxyacetyl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(2-methoxyacetyl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
• 别名: N-ethyl-1-(methoxyacetyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1090365
• LogD (pH = 7.4): -0.10903533
• Log P: -0.10903531
• 摩尔折射率: 88.5983 cm^3
• 极化性: 34.422092 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: 0.52
• LOG S: -2.02
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6