3-cyclopentaneamido-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 523466
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(Nc1cc(C(=O)NCC2CN(CC2)C)ccc1)C1CCCC1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H27N3O2/c1-22-10-9-14(13-22)12-20-18(23)16-7-4-8-17(11-16)21-19(24)15-5-2-3-6-15/h4,7-8,11,14-15H,2-3,5-6,9-10,12-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: DQDAKWAXUJYBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopentaneamido-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.633692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1743605
• LogD (pH = 7.4): 0.40751922
• Log P: 2.038601
• 摩尔折射率: 97.0666 cm^3
• 极化性: 36.522484 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.31
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5