N-[(4-ethynylphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 701060
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: N1(c2ncccn2)CC(NCc2ccc(C#C)cc2)CCC1
• Canonical SMILES: C#Cc1ccc(cc1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H20N4/c1-2-15-6-8-16(9-7-15)13-21-17-5-3-12-22(14-17)18-19-10-4-11-20-18/h1,4,6-11,17,21H,3,5,12-14H2
• InChIKey: YVHGPBYCYXNYHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethynylphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(4-ethynylphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-(4-ethynylbenzyl)-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32608008
• LogD (pH = 7.4): 0.91334647
• Log P: 2.8130348
• 摩尔折射率: 86.8174 cm^3
• 极化性: 33.706966 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.98
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5