3-phenyl-N-[4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)phenyl]propanamide

• ChemBase编号: 426020
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(CC1)NCCCOc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCCOc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C28H34N4O2/c33-28(14-9-23-6-2-1-3-7-23)31-25-10-12-26(13-11-25)32-19-15-24(16-20-32)30-18-5-21-34-27-8-4-17-29-22-27/h1-4,6-8,10-13,17,22,24,30H,5,9,14-16,18-21H2,(H,31,33)
• InChIKey: ORRLOUMNKTYYLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.778092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42679015
• LogD (pH = 7.4): 1.0942659
• Log P: 3.7280037
• 摩尔折射率: 138.0896 cm^3
• 极化性: 52.702667 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -6.25
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11