N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 702324
• 分子式: C22H38N6O
• 平均质量: 402.57672
• 单一同位素质量: 402.31070987
• SMILES: C(=O)(Cn1ncnc1)N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: O=C(N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C22H38N6O/c29-22(17-28-19-23-18-24-28)27(14-13-25-10-4-1-5-11-25)16-20-7-6-12-26(15-20)21-8-2-3-9-21/h18-21H,1-17H2
• InChIKey: WZTNUZUVRQWZDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5906963
• LogD (pH = 7.4): -1.761289
• Log P: 1.5856552
• 摩尔折射率: 128.5803 cm^3
• 极化性: 45.160667 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -1.22
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8