4-{1-[1-(furan-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 862649
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(C1CN(C2CCN(Cc3cocc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C20H31N3O3/c24-20(22-9-12-25-13-10-22)18-2-1-6-23(15-18)19-3-7-21(8-4-19)14-17-5-11-26-16-17/h5,11,16,18-19H,1-4,6-10,12-15H2
• InChIKey: YWUQDYOCJCWQEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8510833
• LogD (pH = 7.4): -1.9195675
• Log P: 0.7326214
• 摩尔折射率: 101.4832 cm^3
• 极化性: 39.42797 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: 1.5
• LOG S: -3.12
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4