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

• ChemBase编号: 655349
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)N[C@H](c2ccc(cc2)Cl)C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)N[C@H](c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN5O2/c1-13(14-2-4-15(19)5-3-14)20-18(26)23-9-6-17(7-10-23)24-12-16(8-11-25)21-22-24/h2-5,12-13,17,25H,6-11H2,1H3,(H,20,26)/t13-/m0/s1
• InChIKey: VKQKJBVCBYKHEY-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4602847
• LogD (pH = 7.4): 1.4602885
• Log P: 1.4602888
• 摩尔折射率: 111.4434 cm^3
• 极化性: 38.33881 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: 0.52
• LOG S: -2.4
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5