1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-[1-(2-methylpropyl)cyclopropyl]piperidin-4-amine

• ChemBase编号: 686624
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: n1(c(ncc1)C)c1ccc(N2CCC(NC3(CC3)CC(C)C)CC2)cc1
• Canonical SMILES: CC(CC1(CC1)NC1CCN(CC1)c1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C22H32N4/c1-17(2)16-22(10-11-22)24-19-8-13-25(14-9-19)20-4-6-21(7-5-20)26-15-12-23-18(26)3/h4-7,12,15,17,19,24H,8-11,13-14,16H2,1-3H3
• InChIKey: GSNDJCMSOYPXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-[1-(2-methylpropyl)cyclopropyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)phenyl]-N-[1-(2-methylpropyl)cyclopropyl]piperidin-4-amine
• 别名: N-(1-isobutylcyclopropyl)-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7889996
• LogD (pH = 7.4): 0.6995959
• Log P: 3.6115284
• 摩尔折射率: 118.5551 cm^3
• 极化性: 42.527435 Å^3
• 极化表面积: 33.09 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: 2
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.31
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 9