N-[4-(pyridin-3-yloxy)phenyl]-1-[(2R)-pyrrolidine-2-carbonyl]piperidine-4-carboxamide

• ChemBase编号: 651463
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1)[C@@H]1NCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@H]1CCCN1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H26N4O3/c27-21(16-9-13-26(14-10-16)22(28)20-4-2-12-24-20)25-17-5-7-18(8-6-17)29-19-3-1-11-23-15-19/h1,3,5-8,11,15-16,20,24H,2,4,9-10,12-14H2,(H,25,27)/t20-/m1/s1
• InChIKey: SEDZIQIAEHVFJO-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-3-yloxy)phenyl]-1-[(2R)-pyrrolidine-2-carbonyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)phenyl]-1-[(2R)-pyrrolidine-2-carbonyl]piperidine-4-carboxamide
• 别名: 1-D-prolyl-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.431641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9210144
• LogD (pH = 7.4): -1.0256346
• Log P: 1.3332955
• 摩尔折射率: 110.423 cm^3
• 极化性: 42.492382 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.6
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5