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

• ChemBase编号: 603433
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: c12oc3c(c1cccc2CN1CC(N2CCC(CC2)CO)CCC1)cccc3
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C24H30N2O2/c27-17-18-10-13-26(14-11-18)20-6-4-12-25(16-20)15-19-5-3-8-22-21-7-1-2-9-23(21)28-24(19)22/h1-3,5,7-9,18,20,27H,4,6,10-17H2
• InChIKey: KVIQSMSOJZJKSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77806777
• LogD (pH = 7.4): 0.75931555
• Log P: 3.3555133
• 摩尔折射率: 113.5421 cm^3
• 极化性: 46.641403 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.38
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4