4-(1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl)morpholine

• ChemBase编号: 372831
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c12oc3c(c1cccc2CN1CC(N2CCOCC2)CCC1)cccc3
• Canonical SMILES: O1CCN(CC1)C1CCCN(C1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C22H26N2O2/c1-2-9-21-19(7-1)20-8-3-5-17(22(20)26-21)15-23-10-4-6-18(16-23)24-11-13-25-14-12-24/h1-3,5,7-9,18H,4,6,10-16H2
• InChIKey: INUVWAMJOCQIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl)morpholine
• 别名: 4-[1-(dibenzo[b,d]furan-4-ylmethyl)-3-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1081914
• LogD (pH = 7.4): 1.0475429
• Log P: 3.3583524
• 摩尔折射率: 104.0743 cm^3
• 极化性: 43.023922 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -1.89
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 3