N-[(1-benzylpyrrolidin-3-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 622009
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)COC)CCC(C(=O)NCC2CN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-27-16-20(25)24-11-8-19(9-12-24)21(26)22-13-18-7-10-23(15-18)14-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,22,26)
• InChIKey: ACYWRQQQBUYACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpyrrolidin-3-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(1-benzylpyrrolidin-3-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[(1-benzyl-3-pyrrolidinyl)methyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.861742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7109432
• LogD (pH = 7.4): -1.1724415
• Log P: 0.5416544
• 摩尔折射率: 105.9954 cm^3
• 极化性: 41.12903 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7