3-[({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 584441
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H21ClN2O3/c20-17-8-19-18(24-13-25-19)7-15(17)10-22-6-2-4-16(11-22)23-12-14-3-1-5-21-9-14/h1,3,5,7-9,16H,2,4,6,10-13H2
• InChIKey: BWMAAFCRHKAAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.390749
• LogD (pH = 7.4): 2.878441
• Log P: 3.0673103
• 摩尔折射率: 95.8828 cm^3
• 极化性: 37.73798 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.15
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5