N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 705254
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C18H31N5O/c1-3-22-10-8-15(9-11-22)12-17(24)20-14(2)18-21-19-13-23(18)16-6-4-5-7-16/h13-16H,3-12H2,1-2H3,(H,20,24)
• InChIKey: HQSHADWCPQLUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.375281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.133229
• LogD (pH = 7.4): -0.5628697
• Log P: 1.0912831
• 摩尔折射率: 97.327 cm^3
• 极化性: 36.924747 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6