4-(1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 537478
• 分子式: C23H39N5O2
• 平均质量: 417.58806
• 单一同位素质量: 417.31037551
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H39N5O2/c1-2-3-4-22-24-17-20(25-22)18-26-9-7-21(8-10-26)27-11-5-19(6-12-27)23(29)28-13-15-30-16-14-28/h17,19,21H,2-16,18H2,1H3,(H,24,25)
• InChIKey: YMJFCYYLNOBBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• 别名: 1'-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 13.286768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3299532
• LogD (pH = 7.4): -1.2498466
• Log P: 1.1122082
• 摩尔折射率: 119.826 cm^3
• 极化性: 46.66204 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.08
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5