1-(2-methoxyethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 688172
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC(NC(=O)C2CN(CC2)CCOC)CC1)c1ccc(cc1)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)NC1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O3/c1-16-3-5-17(6-4-16)21(26)24-11-8-19(9-12-24)22-20(25)18-7-10-23(15-18)13-14-27-2/h3-6,18-19H,7-15H2,1-2H3,(H,22,25)
• InChIKey: KKPAKCQQXIWMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.483938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2657678
• LogD (pH = 7.4): -0.703
• Log P: 0.96567315
• 摩尔折射率: 106.8114 cm^3
• 极化性: 40.838547 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: 0.07
• LOG S: -3.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6