(2R)-1-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 573610
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)[C@@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C21H31N3O4/c1-14(2)23-11-8-16(9-12-23)28-19-13-15(6-7-18(19)27-3)21(26)24-10-4-5-17(24)20(22)25/h6-7,13-14,16-17H,4-5,8-12H2,1-3H3,(H2,22,25)/t17-/m1/s1
• InChIKey: LAZOUCWGDUNXNU-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}pyrrolidine-2-carboxamide
• 别名: 1-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-D-prolinamide

理论计算性质

JChem

• Acid pKa: 15.068891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1301854
• LogD (pH = 7.4): -0.51418686
• Log P: 1.0448793
• 摩尔折射率: 107.6678 cm^3
• 极化性: 41.59035 Å^3
• 极化表面积: 85.1 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.1
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6