(2S)-N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 538748
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc(C(=O)N2CCCCC2)ccc1Cl
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc(ccc1Cl)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H24ClN3O3/c19-15-7-6-13(17(24)21-8-2-1-3-9-21)11-16(15)20-18(25)22-10-4-5-14(22)12-23/h6-7,11,14,23H,1-5,8-10,12H2,(H,20,25)/t14-/m0/s1
• InChIKey: SYMFDZGTOXRMOJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.885277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8526282
• LogD (pH = 7.4): 1.852615
• Log P: 1.8526286
• 摩尔折射率: 98.7132 cm^3
• 极化性: 36.85741 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.34
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3