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

• ChemBase编号: 564996
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(n[nH]c1C)CNC(=O)C1(N2CCCCC2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H27N5O/c1-13-18-14(20-19-13)12-17-15(22)16(8-4-2-5-9-16)21-10-6-3-7-11-21/h2-12H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: ZZBXTNQZYBDZQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.183497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2640103
• LogD (pH = 7.4): 0.48958614
• Log P: 1.3227535
• 摩尔折射率: 87.4131 cm^3
• 极化性: 33.239704 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.58
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4