3-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 409625
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(cc2c(cc1C)OCCO2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H24N2O3/c1-15-11-19-20(24-10-9-23-19)12-16(15)14-22-7-4-17(5-8-22)25-18-3-2-6-21-13-18/h2-3,6,11-13,17H,4-5,7-10,14H2,1H3
• InChIKey: COKRNBFEOOBDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 3-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}oxy)pyridine
• 别名: 3-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.124587044
• LogD (pH = 7.4): 1.6795125
• Log P: 2.3757353
• 摩尔折射率: 96.4266 cm^3
• 极化性: 37.615726 Å^3
• 极化表面积: 43.82 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: 3.01
• LOG S: -3.25
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4