N-[(1-cyclopentylpiperidin-3-yl)methyl]-4-oxo-N-[2-(piperidin-1-yl)ethyl]pentanamide

• ChemBase编号: 393016
• 分子式: C23H41N3O2
• 平均质量: 391.59054
• 单一同位素质量: 391.31987757
• SMILES: N1(CC(CN(C(=O)CCC(=O)C)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: CC(=O)CCC(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H41N3O2/c1-20(27)11-12-23(28)26(17-16-24-13-5-2-6-14-24)19-21-8-7-15-25(18-21)22-9-3-4-10-22/h21-22H,2-19H2,1H3
• InChIKey: DZRZZEWYPCEMST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.640125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1048195
• LogD (pH = 7.4): 0.1376502
• Log P: 2.3242283
• 摩尔折射率: 115.4483 cm^3
• 极化性: 45.239433 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -1.8
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9