3-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 509063
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N2O4/c1-24-19-13-21-20(25-10-3-11-26-21)12-16(19)15-23-8-5-17(6-9-23)27-18-4-2-7-22-14-18/h2,4,7,12-14,17H,3,5-6,8-11,15H2,1H3
• InChIKey: GXICKTUKNWZHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 3-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}oxy)pyridine
• 别名: 3-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.083553135
• LogD (pH = 7.4): 1.5068011
• Log P: 1.7646024
• 摩尔折射率: 102.714 cm^3
• 极化性: 40.213615 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.28
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 5