N'-[(1-butylpiperidin-4-yl)methyl]-N-cyclopentylbutanediamide

• ChemBase编号: 779503
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(CCC(CNC(=O)CCC(=O)NC2CCCC2)CC1)CCCC
• Canonical SMILES: CCCCN1CCC(CC1)CNC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H35N3O2/c1-2-3-12-22-13-10-16(11-14-22)15-20-18(23)8-9-19(24)21-17-6-4-5-7-17/h16-17H,2-15H2,1H3,(H,20,23)(H,21,24)
• InChIKey: SUSHPYWIWWNITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1-butylpiperidin-4-yl)methyl]-N-cyclopentylbutanediamide
• IUPAC传统名: N'-[(1-butylpiperidin-4-yl)methyl]-N-cyclopentylsuccinamide
• 别名: N-[(1-butylpiperidin-4-yl)methyl]-N'-cyclopentylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.710616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.836792
• LogD (pH = 7.4): -0.7706863
• Log P: 1.6009917
• 摩尔折射率: 97.5307 cm^3
• 极化性: 38.208748 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9