N3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 841219
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nnc1)CNC(=O)C1CN(C(=O)N(C)C)CCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H30N6O2/c1-22(2)18(26)23-10-6-7-14(12-23)17(25)19-11-16-21-20-13-24(16)15-8-4-3-5-9-15/h13-15H,3-12H2,1-2H3,(H,19,25)
• InChIKey: QBQAONDWNBIMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.457671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08182558
• LogD (pH = 7.4): -0.08171531
• Log P: -0.08171356
• 摩尔折射率: 100.6977 cm^3
• 极化性: 37.787094 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.55
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4