N-({1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 832167
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H25N5O2/c1-16(28)23-12-17-6-5-11-26(13-17)22(29)21-15-27(25-24-21)14-19-9-4-8-18-7-2-3-10-20(18)19/h2-4,7-10,15,17H,5-6,11-14H2,1H3,(H,23,28)
• InChIKey: YQBWOWXDSSKNTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.250499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9502044
• LogD (pH = 7.4): 1.9502045
• Log P: 1.9502045
• 摩尔折射率: 122.4258 cm^3
• 极化性: 43.166805 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -4.3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5