1-(cyclohexylmethyl)-N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperidin-3-amine

• ChemBase编号: 542115
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: n1(c(cnc1C)CNC1CN(CC2CCCCC2)CCC1)C
• Canonical SMILES: Cn1c(CNC2CCCN(C2)CC2CCCCC2)cnc1C
• InChI: InChI=1S/C18H32N4/c1-15-19-11-18(21(15)2)12-20-17-9-6-10-22(14-17)13-16-7-4-3-5-8-16/h11,16-17,20H,3-10,12-14H2,1-2H3
• InChIKey: RLAIRVAIJBCDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(2,3-dimethylimidazol-4-yl)methyl]piperidin-3-amine
• 别名: 1-(cyclohexylmethyl)-N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9987702
• LogD (pH = 7.4): 0.04349299
• Log P: 2.278359
• 摩尔折射率: 92.451 cm^3
• 极化性: 36.21488 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.75
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5