4-(1-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 826560
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc([nH]c3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C20H33N5O2/c1-16-21-13-18(22-16)15-23-7-4-19(5-8-23)25-6-2-3-17(14-25)20(26)24-9-11-27-12-10-24/h13,17,19H,2-12,14-15H2,1H3,(H,21,22)
• InChIKey: SFETYAKMAOOCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-[(2-methyl-1H-imidazol-4-yl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 13.442782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.899857
• LogD (pH = 7.4): -2.9843411
• Log P: -0.32155752
• 摩尔折射率: 105.8431 cm^3
• 极化性: 41.14263 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.03
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4