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

• ChemBase编号: 757433
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: n1(c(ncc1)C)c1ccc(N2CCC(NC3CCN(CC3)CCC)CC2)cc1
• Canonical SMILES: CCCN1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H35N5/c1-3-13-26-14-8-20(9-15-26)25-21-10-16-27(17-11-21)22-4-6-23(7-5-22)28-18-12-24-19(28)2/h4-7,12,18,20-21,25H,3,8-11,13-17H2,1-2H3
• InChIKey: HFHHAZRIVGHHGK-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-propylpiperidin-4-yl)piperidin-4-amine
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)piperidin-4-amine
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)piperidin-4-amine

理论计算性质

Provided by Chembridge

• LOG S: -3.48
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.94

JChem

• 摩尔折射率: 127.7558 cm^3
• 极化性: 45.894455 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2180715
• LogD (pH = 7.4): -1.1587561
• Log P: 2.5174136