1-[(4-chlorophenyl)methyl]-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine

• ChemBase编号: 597190
• 分子式: C25H25ClN4
• 平均质量: 416.9458
• 单一同位素质量: 416.1767745
• SMILES: C(#Cc1ccc(CNC2CN(Cc3ccc(Cl)cc3)CCC2)cc1)c1cncnc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NCc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C25H25ClN4/c26-24-11-9-22(10-12-24)17-30-13-1-2-25(18-30)29-16-21-6-3-20(4-7-21)5-8-23-14-27-19-28-15-23/h3-4,6-7,9-12,14-15,19,25,29H,1-2,13,16-18H2
• InChIKey: QUYIEYYVTCISKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• 别名: 1-(4-chlorobenzyl)-N-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0795419
• LogD (pH = 7.4): 2.4801283
• Log P: 4.5418806
• 摩尔折射率: 118.4546 cm^3
• 极化性: 47.384113 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.91
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7