N-cyclohexyl-3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

• ChemBase编号: 702180
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)NC2CCCCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C18H32N6O/c1-22(2)13-16-20-21-17(23(16)3)14-8-7-11-24(12-14)18(25)19-15-9-5-4-6-10-15/h14-15H,4-13H2,1-3H3,(H,19,25)
• InChIKey: MLUBBFKYMNCDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• 别名: N-cyclohexyl-3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22319654
• LogD (pH = 7.4): 0.7632699
• Log P: 0.8144568
• 摩尔折射率: 100.8672 cm^3
• 极化性: 38.06618 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.971155

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4