(2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 682526
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)[C@H](C(=O)N(C)C)CCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)N1CCC[C@H]1C(=O)N(C)C
• InChI: InChI=1S/C19H26ClN3O3/c1-22(2)17(24)16-4-3-13-23(16)18(25)19(9-11-21-12-10-19)26-15-7-5-14(20)6-8-15/h5-8,16,21H,3-4,9-13H2,1-2H3/t16-/m0/s1
• InChIKey: NRLYLLSZQQOUFS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (2S)-1-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}-N,N-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0410945
• LogD (pH = 7.4): -1.0303217
• Log P: 1.1460639
• 摩尔折射率: 100.2089 cm^3
• 极化性: 39.322308 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.02
• LOG S: -3.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4