1-(2-methoxyacetyl)-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 715931
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: N1(C(=O)COC)CC(C(=O)NCCN2CCCC2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C15H27N3O3/c1-21-12-14(19)18-9-4-5-13(11-18)15(20)16-6-10-17-7-2-3-8-17/h13H,2-12H2,1H3,(H,16,20)
• InChIKey: GMHNGLKTKULDLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.811941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5132332
• LogD (pH = 7.4): -1.7530826
• Log P: -0.6868642
• 摩尔折射率: 81.2196 cm^3
• 极化性: 31.562395 Å^3
• 极化表面积: 61.88 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: 0.61
• LOG S: -1.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6