(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 620345
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H27NO4/c1-14-12-19(7-5-18(14,20)6-8-21-2)13-15-3-4-16-17(11-15)23-10-9-22-16/h3-4,11,14,20H,5-10,12-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: DJJKZLPEDMNGPG-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5372386
• LogD (pH = 7.4): 0.23550718
• Log P: 1.1619112
• 摩尔折射率: 89.4973 cm^3
• 极化性: 35.160038 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 1.07
• LOG S: -1.45
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5