(3R,4R)-4-(hydroxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-ol

• ChemBase编号: 830155
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: N1(C(=O)c2cc3c(cc2C)OCCO3)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C16H21NO5/c1-10-6-14-15(22-5-4-21-14)7-12(10)16(20)17-3-2-11(9-18)13(19)8-17/h6-7,11,13,18-19H,2-5,8-9H2,1H3/t11-,13+/m1/s1
• InChIKey: NOSSLZRFRYEQQJ-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.043105446
• LogD (pH = 7.4): 0.043105576
• Log P: 0.043105617
• 摩尔折射率: 80.7334 cm^3
• 极化性: 30.860413 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.82
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 2