[3-(2-methoxyethyl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 692891
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(Cc2cc3c(cc2C)OCO3)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C18H27NO4/c1-14-8-16-17(23-13-22-16)9-15(14)10-19-6-3-4-18(11-19,12-20)5-7-21-2/h8-9,20H,3-7,10-13H2,1-2H3
• InChIKey: XOZWAUNSPKJWEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.814172
• LogD (pH = 7.4): 0.94555455
• Log P: 2.0148826
• 摩尔折射率: 89.4761 cm^3
• 极化性: 35.081005 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.16
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6