1-(1-methylpiperidin-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 862775
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(C(=O)NCCOc2ccccc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-22-13-9-18(10-14-22)23-12-5-6-17(16-23)20(24)21-11-15-25-19-7-3-2-4-8-19/h2-4,7-8,17-18H,5-6,9-16H2,1H3,(H,21,24)
• InChIKey: LWTZSZKYFOFIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-(2-phenoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.824404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6198986
• LogD (pH = 7.4): -1.4523652
• Log P: 1.5067768
• 摩尔折射率: 100.9382 cm^3
• 极化性: 39.59426 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.1
• LOG S: -3.51
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6