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

• ChemBase编号: 519776
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: C(=O)(N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1)C(=O)C
• Canonical SMILES: CC(=O)C(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C21H37N3O2/c1-18(25)21(26)24(15-14-22-11-5-2-6-12-22)17-19-8-7-13-23(16-19)20-9-3-4-10-20/h19-20H,2-17H2,1H3
• InChIKey: FPIALPDIKLVXCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.744675
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8157074
• LogD (pH = 7.4): 0.350009
• Log P: 2.4589596
• 摩尔折射率: 106.3499 cm^3
• 极化性: 41.554375 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.76
• LOG S: -1.53
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7