N-[(1S)-1-cyclohexylethyl]-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 693466
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)N[C@H](C2CCCCC2)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)N[C@H](C1CCCCC1)C
• InChI: InChI=1S/C17H29N5O2/c1-13(14-5-3-2-4-6-14)18-17(24)21-9-7-16(8-10-21)22-11-15(12-23)19-20-22/h11,13-14,16,23H,2-10,12H2,1H3,(H,18,24)/t13-/m0/s1
• InChIKey: AHZOATFBUYTICL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-cyclohexylethyl]-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[(1S)-1-cyclohexylethyl]-4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-[(1S)-1-cyclohexylethyl]-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.869704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0090398
• LogD (pH = 7.4): 1.0090413
• Log P: 1.0090414
• 摩尔折射率: 103.0716 cm^3
• 极化性: 35.416092 Å^3
• 极化表面积: 83.28 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: 0.69
• LOG S: -2.23
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4