N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 584694
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)NCC2N(CCC2)CC)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: CCN1CCCC1CNC(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C20H31N3O2/c1-3-23-14-4-5-17(23)15-22-19(24)20(10-12-21-13-11-20)25-18-8-6-16(2)7-9-18/h6-9,17,21H,3-5,10-15H2,1-2H3,(H,22,24)
• InChIKey: SAWJXRPYUOAIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.354254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.094808
• LogD (pH = 7.4): -1.3268619
• Log P: 1.936635
• 摩尔折射率: 100.541 cm^3
• 极化性: 39.51497 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.61
• LOG S: -3.95
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6