3-{1-[(3-cyanophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 839555
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3cc(C#N)ccc3)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C23H34N4O/c1-2-27-12-4-7-22(27)17-25-23(28)9-8-19-10-13-26(14-11-19)18-21-6-3-5-20(15-21)16-24/h3,5-6,15,19,22H,2,4,7-14,17-18H2,1H3,(H,25,28)
• InChIKey: HRGUGMWNSGROOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-cyanophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(3-cyanophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(3-cyanobenzyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.998788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3918424
• LogD (pH = 7.4): -0.021492416
• Log P: 2.73477
• 摩尔折射率: 114.5781 cm^3
• 极化性: 44.435513 Å^3
• 极化表面积: 59.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.83
• 极化表面积: 59.37 Å^2