N,N-diethyl-2-{4-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 494084
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O)CC
• InChI: InChI=1S/C23H33N5O3/c1-3-26(4-2)22(30)17-28-16-20(24-25-28)23(31)27-14-12-19(13-15-27)21(29)11-10-18-8-6-5-7-9-18/h5-9,16,19,21,29H,3-4,10-15,17H2,1-2H3
• InChIKey: XZYMYRYBEKZVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-(4-{[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8322119
• LogD (pH = 7.4): 1.8322119
• Log P: 1.832212
• 摩尔折射率: 131.1967 cm^3
• 极化性: 45.52236 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.73
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7