4-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 438600
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(Cc3oc(cc3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H33N3O3/c1-17-2-3-20(27-17)16-22-8-6-19(7-9-22)23-10-4-18(5-11-23)21(25)24-12-14-26-15-13-24/h2-3,18-19H,4-16H2,1H3
• InChIKey: JLCCNISDLCDXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• 别名: 1'-[(5-methyl-2-furyl)methyl]-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9704583
• LogD (pH = 7.4): -1.6993684
• Log P: 0.69627637
• 摩尔折射率: 106.6644 cm^3
• 极化性: 41.19262 Å^3
• 极化表面积: 49.16 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: 0.68
• LOG S: -0.55
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4