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

• ChemBase编号: 694901
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1nc([nH]c1CNC(=O)C1CN(C2CCCCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCCC1)NCc1nnc([nH]1)C
• InChI: InChI=1S/C16H27N5O/c1-12-18-15(20-19-12)10-17-16(22)13-6-5-9-21(11-13)14-7-3-2-4-8-14/h13-14H,2-11H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: CTNYQPPEUCJEOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.92
• LOG S: -2.22
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 87.5004 cm^3
• 极化性: 33.250286 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.976894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0060737
• LogD (pH = 7.4): -2.3683467
• Log P: -0.2054182