1-(pyridin-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 835986
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccnc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-22(20-9-5-13-26(20)16-17-6-3-11-23-14-17)25-19-8-1-2-10-21(19)28-18-7-4-12-24-15-18/h1-4,6-8,10-12,14-15,20H,5,9,13,16H2,(H,25,27)
• InChIKey: DVNBUBVKPOQHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3-pyridinylmethyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.798277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1703134
• LogD (pH = 7.4): 2.4169586
• Log P: 2.5096238
• 摩尔折射率: 108.1759 cm^3
• 极化性: 41.49575 Å^3
• 极化表面积: 67.35 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: 2.08
• LOG S: -3.19
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6