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

• ChemBase编号: 579820
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)CC1CCCC1
• Canonical SMILES: O=C(C1CCCN1CC1CCCC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-22(20-11-6-14-25(20)16-17-7-1-2-8-17)24-19-10-3-4-12-21(19)27-18-9-5-13-23-15-18/h3-5,9-10,12-13,15,17,20H,1-2,6-8,11,14,16H2,(H,24,26)
• InChIKey: YHGZVXWMCIIZJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.800067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9246028
• LogD (pH = 7.4): 2.742581
• Log P: 3.6725378
• 摩尔折射率: 106.8642 cm^3
• 极化性: 41.284065 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6