(3R,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 700947
• 分子式: C19H29NO5
• 平均质量: 351.43726
• 单一同位素质量: 351.20457303
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C19H29NO5/c1-14-12-20(6-4-19(14,21)5-7-22-2)13-15-10-17-18(11-16(15)23-3)25-9-8-24-17/h10-11,14,21H,4-9,12-13H2,1-3H3/t14-,19-/m1/s1
• InChIKey: LYPDRZXONZPZFX-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2922293
• LogD (pH = 7.4): 0.44303563
• Log P: 1.0042399
• 摩尔折射率: 95.9605 cm^3
• 极化性: 37.688957 Å^3
• 极化表面积: 60.39 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: 1
• Log P: 0.92
• LOG S: -1.54
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 6