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

• ChemBase编号: 727242
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)N[C@H](c2ccccc2)C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C18H25N5O2/c1-14(15-5-3-2-4-6-15)19-18(25)22-10-7-17(8-11-22)23-13-16(9-12-24)20-21-23/h2-6,13-14,17,24H,7-12H2,1H3,(H,19,25)/t14-/m0/s1
• InChIKey: RWJATQKTEFEFQU-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.750103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85624
• LogD (pH = 7.4): 0.85624397
• Log P: 0.856244
• 摩尔折射率: 106.6386 cm^3
• 极化性: 36.43897 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.85
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5