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

• ChemBase编号: 501372
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NC2CCC2)CC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NC1CCC1
• InChI: InChI=1S/C20H26N4/c1-15-21-11-8-20(22-15)16-4-2-7-19(14-16)24-12-9-18(10-13-24)23-17-5-3-6-17/h2,4,7-8,11,14,17-18,23H,3,5-6,9-10,12-13H2,1H3
• InChIKey: UMCCDOOPKFBARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-cyclobutyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-cyclobutyl-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): -0.08326526
• LogD (pH = 7.4): 0.44866604
• Log P: 3.2834249
• 摩尔折射率: 98.5081 cm^3
• 极化性: 39.09717 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.99
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4