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

• ChemBase编号: 661699
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)CC1CCN(CC1)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-3-10-23-11-8-16(9-12-23)13-18(25)21-15(2)19-22-20-14-24(19)17-6-4-5-7-17/h14-17H,3-13H2,1-2H3,(H,21,25)
• InChIKey: ZZYOZFKCTBKPKM-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-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.4150095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7268282
• LogD (pH = 7.4): -0.32862955
• Log P: 1.6138054
• 摩尔折射率: 101.851 cm^3
• 极化性: 38.76486 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7