1-(cyclohexylmethyl)-N-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-amine

• ChemBase编号: 489743
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: c1(c(nc[nH]1)C)CNC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CNC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C17H30N4/c1-14-17(20-13-19-14)10-18-16-8-5-9-21(12-16)11-15-6-3-2-4-7-15/h13,15-16,18H,2-12H2,1H3,(H,19,20)
• InChIKey: KFZOIRWSZBUNCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0141704
• LogD (pH = 7.4): -0.14256339
• Log P: 2.0629883
• 摩尔折射率: 87.7051 cm^3
• 极化性: 34.45436 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -2.31
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5