4-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 535467
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(Cc3cc4c(OCC4)cc3)CC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H35N3O3/c28-24(27-12-15-29-16-13-27)20-3-10-26(11-4-20)22-5-8-25(9-6-22)18-19-1-2-23-21(17-19)7-14-30-23/h1-2,17,20,22H,3-16,18H2
• InChIKey: UDGBPFKJRTYXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.467637
• LogD (pH = 7.4): -1.1848006
• Log P: 1.3186857
• 摩尔折射率: 118.8966 cm^3
• 极化性: 46.10912 Å^3
• 极化表面积: 45.25 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: 0.89
• LOG S: -0.74
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4