1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 358624
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(CN2CCCC2)CCCC1)Cc1ccc(cc1)OCCn1cncc1
• Canonical SMILES: C1CCN(C(C1)CN1CCCC1)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C22H32N4O/c1-2-13-26(21(5-1)18-24-11-3-4-12-24)17-20-6-8-22(9-7-20)27-16-15-25-14-10-23-19-25/h6-10,14,19,21H,1-5,11-13,15-18H2
• InChIKey: BMEGZLJRSQAOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-2-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-2-(pyrrolidin-1-ylmethyl)piperidine

理论计算性质

JChem

• 极化性: 42.878277 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4581491
• LogD (pH = 7.4): 0.34035924
• Log P: 2.9984734
• 摩尔折射率: 110.3767 cm^3

Provided by Chembridge

• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.22