1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 746341
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-20-16(23)13-6-11-22(12-13)17(24)18(7-9-21-10-8-18)25-15-4-2-14(19)3-5-15/h2-5,13,21H,6-12H2,1H3,(H,20,23)
• InChIKey: MVPHNPNEYTVPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5135975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5760584
• LogD (pH = 7.4): -1.5652856
• Log P: 0.61110026
• 摩尔折射率: 95.5682 cm^3
• 极化性: 37.488125 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4