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

• ChemBase编号: 787428
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(CC2)NCCOc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1)NC1CCCC1
• InChI: InChI=1S/C24H32N4O2/c29-24(27-21-4-1-2-5-21)19-7-9-22(10-8-19)28-15-11-20(12-16-28)26-14-17-30-23-6-3-13-25-18-23/h3,6-10,13,18,20-21,26H,1-2,4-5,11-12,14-17H2,(H,27,29)
• InChIKey: IOSQYNZLFJJSOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65521014
• LogD (pH = 7.4): 0.48713702
• Log P: 2.5804434
• 摩尔折射率: 119.4266 cm^3
• 极化性: 45.840057 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: 3.13
• LOG S: -5.16
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8