4-({6-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]pyridin-3-yl}methyl)morpholine

• ChemBase编号: 594559
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(ccn1)CCCC)C1CCN(c2ncc(CN3CCOCC3)cc2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C22H33N5O/c1-2-3-9-27-12-8-23-22(27)20-6-10-26(11-7-20)21-5-4-19(17-24-21)18-25-13-15-28-16-14-25/h4-5,8,12,17,20H,2-3,6-7,9-11,13-16,18H2,1H3
• InChIKey: FLYIJBLUANMSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]pyridin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({6-[4-(1-butylimidazol-2-yl)piperidin-1-yl]pyridin-3-yl}methyl)morpholine
• 别名: 4-({6-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]pyridin-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0305512
• LogD (pH = 7.4): 2.817692
• Log P: 3.0028431
• 摩尔折射率: 114.2224 cm^3
• 极化性: 43.35797 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 1.54
• LOG S: -2.3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7