N-(2-{1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 321527
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-19(31)26-16-15-22-14-8-9-17-29(22)25(32)23-18-30(28-27-23)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,18,22,24H,8-9,14-17H2,1H3,(H,26,31)
• InChIKey: VGKLKBUHVJQBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-[2-(1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.272046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2047417
• LogD (pH = 7.4): 3.2047417
• Log P: 3.2047417
• 摩尔折射率: 134.7848 cm^3
• 极化性: 47.097744 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.38
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7