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

• ChemBase编号: 487414
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C21H26N2O4/c1-24-19-13-21-20(25-10-11-26-21)12-16(19)14-23-8-5-18(6-9-23)27-15-17-4-2-3-7-22-17/h2-4,7,12-13,18H,5-6,8-11,14-15H2,1H3
• InChIKey: ZXLGBQZJPFADGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3262936
• LogD (pH = 7.4): 1.3721806
• Log P: 1.8195626
• 摩尔折射率: 102.4303 cm^3
• 极化性: 40.22362 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -1.3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6