N,N-diethyl-1-{1-[4-(1H-imidazol-1-yl)phenyl]piperidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 528683
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: N1(CC(CC1)N(CC)CC)C1CCN(c2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: CCN(C1CCN(C1)C1CCN(CC1)c1ccc(cc1)n1cncc1)CC
• InChI: InChI=1S/C22H33N5/c1-3-24(4-2)22-11-15-26(17-22)21-9-13-25(14-10-21)19-5-7-20(8-6-19)27-16-12-23-18-27/h5-8,12,16,18,21-22H,3-4,9-11,13-15,17H2,1-2H3
• InChIKey: PXNGRJIKFWZVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[4-(1H-imidazol-1-yl)phenyl]piperidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{1-[4-(imidazol-1-yl)phenyl]piperidin-4-yl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{1-[4-(1H-imidazol-1-yl)phenyl]piperidin-4-yl}pyrrolidin-3-amine

理论计算性质

Provided by Chembridge

• Log P: 3.48
• LOG S: -3.84
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 123.969 cm^3
• 极化性: 44.128357 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.230133
• LogD (pH = 7.4): -0.3297674
• Log P: 2.5517225