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

• ChemBase编号: 756096
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(=O)(C1CN(C2CCN(Cc3n(ccn3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H33N5O2/c1-22-10-6-21-19(22)16-23-8-4-18(5-9-23)25-7-2-3-17(15-25)20(26)24-11-13-27-14-12-24/h6,10,17-18H,2-5,7-9,11-16H2,1H3
• InChIKey: NHCSVVBFZOOMEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2722354
• LogD (pH = 7.4): -2.865919
• Log P: -0.22925162
• 摩尔折射率: 106.1483 cm^3
• 极化性: 41.139957 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 0.71
• LOG S: -2.54
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4