N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 337007
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C(=O)(Nc1ccc(N2CCC(CC2)NCCOc2cnccc2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C24H32N4O2/c29-24(19-4-1-2-5-19)27-21-7-9-22(10-8-21)28-15-11-20(12-16-28)26-14-17-30-23-6-3-13-25-18-23/h3,6-10,13,18-20,26H,1-2,4-5,11-12,14-17H2,(H,27,29)
• InChIKey: XACDACIOZNACOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18294322
• LogD (pH = 7.4): 0.9646924
• Log P: 3.058069
• 摩尔折射率: 120.5025 cm^3
• 极化性: 46.047676 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.06
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8