5-phenyl-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pentanamide

• ChemBase编号: 320776
• 分子式: C29H36N4O
• 平均质量: 456.62234
• 单一同位素质量: 456.28891179
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1ccncc1)CCCCc1ccccc1
• InChI: InChI=1S/C29H36N4O/c34-29(9-5-4-8-24-6-2-1-3-7-24)32-27-10-12-28(13-11-27)33-22-17-26(18-23-33)31-21-16-25-14-19-30-20-15-25/h1-3,6-7,10-15,19-20,26,31H,4-5,8-9,16-18,21-23H2,(H,32,34)
• InChIKey: AQTFDIJNDZFVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pentanamide
• IUPAC传统名: 5-phenyl-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pentanamide
• 别名: 5-phenyl-N-[4-(4-{[2-(4-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]pentanamide

理论计算性质

JChem

• Acid pKa: 15.799845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4827958
• LogD (pH = 7.4): 2.3860283
• Log P: 4.9262657
• 摩尔折射率: 141.2416 cm^3
• 极化性: 53.734966 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 4.28
• LOG S: -7.05
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 11