4-[2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase编号: 414751
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C21H36N4O/c1-2-6-18(5-1)15-21-22-16-19(23-21)17-25-9-4-3-7-20(25)8-10-24-11-13-26-14-12-24/h16,18,20H,1-15,17H2,(H,22,23)
• InChIKey: JJSFTDLBWPLLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• Acid pKa: 13.259131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8086482
• LogD (pH = 7.4): 1.553541
• Log P: 2.6284811
• 摩尔折射率: 106.4215 cm^3
• 极化性: 41.772835 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.44
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7