2-[1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 622442
• 分子式: C27H28N4
• 平均质量: 408.53802
• 单一同位素质量: 408.23139692
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2ccc(C#Cc3cncnc3)cc2)CCC1
• Canonical SMILES: c1ncc(cn1)C#Cc1ccc(cc1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H28N4/c1-2-5-26-19-31(15-13-25(26)4-1)27-6-3-14-30(20-27)18-23-10-7-22(8-11-23)9-12-24-16-28-21-29-17-24/h1-2,4-5,7-8,10-11,16-17,21,27H,3,6,13-15,18-20H2
• InChIKey: MZEHJYKGMCYANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1074418
• LogD (pH = 7.4): 2.766457
• Log P: 4.360772
• 摩尔折射率: 122.2541 cm^3
• 极化性: 48.440895 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.93
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5