[3-(2-methoxyethyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 548734
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H29NO4/c1-15-10-17-18(24-9-8-23-17)11-16(15)12-20-6-3-4-19(13-20,14-21)5-7-22-2/h10-11,21H,3-9,12-14H2,1-2H3
• InChIKey: BREUTEZVHZWEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-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): -0.9524734
• LogD (pH = 7.4): 0.80235845
• Log P: 1.9047817
• 摩尔折射率: 94.6666 cm^3
• 极化性: 36.923046 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: 1.71
• LOG S: -2.1
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6