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

• ChemBase编号: 426343
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCOc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1)CCCCc1ccccc1
• InChI: InChI=1S/C29H36N4O2/c34-29(11-5-4-9-24-7-2-1-3-8-24)32-26-12-14-27(15-13-26)33-20-16-25(17-21-33)31-19-22-35-28-10-6-18-30-23-28/h1-3,6-8,10,12-15,18,23,25,31H,4-5,9,11,16-17,19-22H2,(H,32,34)
• InChIKey: QTIYUQFZLHTSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]pentanamide
• IUPAC传统名: 5-phenyl-N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]pentanamide
• 别名: 5-phenyl-N-[4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)phenyl]pentanamide

理论计算性质

JChem

• Acid pKa: 15.799845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3161172
• LogD (pH = 7.4): 2.463804
• Log P: 4.5571814
• 摩尔折射率: 142.4262 cm^3
• 极化性: 54.470173 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.77
• LOG S: -6.7
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 12