dimethyl(3-{2-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 790503
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(C2CN(c3nc4c(c(c3)C)cccc4)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1cc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C23H31N5/c1-18-16-22(25-21-10-5-4-9-20(18)21)28-13-6-8-19(17-28)23-24-11-15-27(23)14-7-12-26(2)3/h4-5,9-11,15-16,19H,6-8,12-14,17H2,1-3H3
• InChIKey: RXIIJLWKDWVNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(4-methylquinolin-2-yl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3299391
• LogD (pH = 7.4): 1.6627439
• Log P: 4.079308
• 摩尔折射率: 116.5815 cm^3
• 极化性: 45.35661 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.06
• LOG S: -2.7
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6