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

• ChemBase编号: 358820
• 分子式: C29H34N4
• 平均质量: 438.60706
• 单一同位素质量: 438.27834711
• SMILES: C(#Cc1ccc(CN(CC2CN(CCc3c(C)cccc3)CCC2)C)cc1)c1cncnc1
• Canonical SMILES: CN(Cc1ccc(cc1)C#Cc1cncnc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C29H34N4/c1-24-6-3-4-8-29(24)15-17-33-16-5-7-28(22-33)21-32(2)20-26-12-9-25(10-13-26)11-14-27-18-30-23-31-19-27/h3-4,6,8-10,12-13,18-19,23,28H,5,7,15-17,20-22H2,1-2H3
• InChIKey: VHYMIFVONVKLJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5699102
• LogD (pH = 7.4): 1.9728944
• Log P: 5.167721
• 摩尔折射率: 133.6807 cm^3
• 极化性: 52.798496 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.67
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 9