1-(1-cyclohexylpiperidine-4-carbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 713706
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H31N5O/c25-19(24-12-6-15(7-13-24)18-20-14-21-22-18)16-8-10-23(11-9-16)17-4-2-1-3-5-17/h14-17H,1-13H2,(H,20,21,22)
• InChIKey: ZCWIDRLRADGTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidine-4-carbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(1-cyclohexylpiperidine-4-carbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-cyclohexyl-4-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.6367855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4426148
• LogD (pH = 7.4): -1.5274233
• Log P: 0.41348064
• 摩尔折射率: 100.4077 cm^3
• 极化性: 38.1205 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.36
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3