4-[1-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 670084
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(cncc1)c1ccc(CN2CCC(C(N3CCOCC3)C)CC2)cc1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H30N4O/c1-18(24-12-14-26-15-13-24)20-6-9-23(10-7-20)16-19-2-4-21(5-3-19)25-11-8-22-17-25/h2-5,8,11,17-18,20H,6-7,9-10,12-16H2,1H3
• InChIKey: JYUPLOCUGNUPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]morpholine
• 别名: 4-(1-{1-[4-(1H-imidazol-1-yl)benzyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8814878
• LogD (pH = 7.4): -0.26033092
• Log P: 2.3632886
• 摩尔折射率: 116.3115 cm^3
• 极化性: 41.82326 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.55
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5