1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 412519
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NC(Cc2cnccc2)C)CC1
• Canonical SMILES: CC(Cc1cccnc1)NC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C24H29N5/c1-18(15-20-5-4-11-25-17-20)27-22-9-13-29(14-10-22)23-7-3-6-21(16-23)24-8-12-26-19(2)28-24/h3-8,11-12,16-18,22,27H,9-10,13-15H2,1-2H3
• InChIKey: BDDDWFBYIKKWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-amine
• 别名: N-(1-methyl-2-pyridin-3-ylethyl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24500428
• LogD (pH = 7.4): 1.0058042
• Log P: 3.6042697
• 摩尔折射率: 118.3254 cm^3
• 极化性: 46.610893 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.16
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6