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

• ChemBase编号: 456657
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: C(=O)(Cn1nccc1)N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: O=C(N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)Cn1cccn1
• InChI: InChI=1S/C23H39N5O/c29-23(20-28-15-7-11-24-28)27(17-16-25-12-4-1-5-13-25)19-21-8-6-14-26(18-21)22-9-2-3-10-22/h7,11,15,21-22H,1-6,8-10,12-14,16-20H2
• InChIKey: VNCCZUZDYZEDIT-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-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9040844
• LogD (pH = 7.4): -1.0747682
• Log P: 2.2721748
• 摩尔折射率: 129.4062 cm^3
• 极化性: 46.04414 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.13
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8