3-[4-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)piperazin-1-yl]propanamide

• ChemBase编号: 422561
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(CC(C(=O)N2CCN(CCC(=O)N)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H30N4O3/c19-16(23)7-8-20-9-11-21(12-10-20)18(25)14-5-6-17(24)22(13-14)15-3-1-2-4-15/h14-15H,1-13H2,(H2,19,23)
• InChIKey: PNVYOPPTHHCXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)piperazin-1-yl]propanamide
• IUPAC传统名: 3-[4-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)piperazin-1-yl]propanamide
• 别名: 3-{4-[(1-cyclopentyl-6-oxo-3-piperidinyl)carbonyl]-1-piperazinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.135717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4874234
• LogD (pH = 7.4): -0.9960788
• Log P: -0.7824282
• 摩尔折射率: 94.5266 cm^3
• 极化性: 36.884388 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.05
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5