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

• ChemBase编号: 359571
• 分子式: C27H30N4
• 平均质量: 410.5539
• 单一同位素质量: 410.24704698
• SMILES: C(#Cc1ccc(CN2CC(N(CCc3ccccc3)C)CCC2)cc1)c1cncnc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)C#Cc1cncnc1)CCc1ccccc1
• InChI: InChI=1S/C27H30N4/c1-30(17-15-23-6-3-2-4-7-23)27-8-5-16-31(21-27)20-25-12-9-24(10-13-25)11-14-26-18-28-22-29-19-26/h2-4,6-7,9-10,12-13,18-19,22,27H,5,8,15-17,20-21H2,1H3
• InChIKey: XLCKUDBADPUXEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88805586
• LogD (pH = 7.4): 2.3123114
• Log P: 4.6095448
• 摩尔折射率: 123.6995 cm^3
• 极化性: 49.185913 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 4.34
• LOG S: -4.02
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8