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

• ChemBase编号: 434991
• 分子式: C27H29N3O
• 平均质量: 411.53866
• 单一同位素质量: 411.23106256
• SMILES: C(#Cc1ccc(CN2CC(CCc3ccccc3)(CO)CCC2)cc1)c1cncnc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)C#Cc1cncnc1)CCc1ccccc1
• InChI: InChI=1S/C27H29N3O/c31-21-27(15-13-23-5-2-1-3-6-23)14-4-16-30(20-27)19-25-10-7-24(8-11-25)9-12-26-17-28-22-29-18-26/h1-3,5-8,10-11,17-18,22,31H,4,13-16,19-21H2
• InChIKey: GQTCBKWWKULQAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3296506
• LogD (pH = 7.4): 2.9867966
• Log P: 4.4477115
• 摩尔折射率: 121.185 cm^3
• 极化性: 48.247482 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.15
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8