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

• ChemBase编号: 773496
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NC(CC(C)C)C)CC1
• Canonical SMILES: CC(CC(NC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C)C)C
• InChI: InChI=1S/C22H32N4/c1-16(2)14-17(3)24-20-9-12-26(13-10-20)21-7-5-6-19(15-21)22-8-11-23-18(4)25-22/h5-8,11,15-17,20,24H,9-10,12-14H2,1-4H3
• InChIKey: CGQXETPMCRXYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylpentan-2-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-(4-methylpentan-2-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-(1,3-dimethylbutyl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0356959
• LogD (pH = 7.4): 1.3936089
• Log P: 4.4090595
• 摩尔折射率: 109.5369 cm^3
• 极化性: 43.532814 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.39
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6