(2R)-1-{4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 668914
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)c2ccc(OCC(=O)N3CCCCC3)cc2)[C@@H](C(=O)N)CCC1
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)C(=O)N1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C19H25N3O4/c20-18(24)16-5-4-12-22(16)19(25)14-6-8-15(9-7-14)26-13-17(23)21-10-2-1-3-11-21/h6-9,16H,1-5,10-13H2,(H2,20,24)/t16-/m1/s1
• InChIKey: BORZJAWMWNNMHP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoyl}pyrrolidine-2-carboxamide
• 别名: (2R)-1-[4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.306647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37112033
• LogD (pH = 7.4): 0.3711204
• Log P: 0.3711204
• 摩尔折射率: 96.4283 cm^3
• 极化性: 36.940567 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5