N-[(2-methylpyridin-4-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 581362
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NCc2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)CNC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C23H27N5/c1-17-14-19(6-10-24-17)16-26-21-8-12-28(13-9-21)22-5-3-4-20(15-22)23-7-11-25-18(2)27-23/h3-7,10-11,14-15,21,26H,8-9,12-13,16H2,1-2H3
• InChIKey: RFSOFCBUKQCKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylpyridin-4-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(2-methylpyridin-4-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-[(2-methyl-4-pyridinyl)methyl]-1-[3-(2-methyl-4-pyrimidinyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16662733
• LogD (pH = 7.4): 1.0742527
• Log P: 3.1202035
• 摩尔折射率: 113.7431 cm^3
• 极化性: 44.76152 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.98
• LOG S: -2.16
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5