2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 858174
• 分子式: C16H20ClNO5
• 平均质量: 341.7867
• 单一同位素质量: 341.10300043
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C16H20ClNO5/c17-12-7-15-14(22-3-4-23-15)5-11(12)6-16(21)18-2-1-10(9-19)13(20)8-18/h5,7,10,13,19-20H,1-4,6,8-9H2/t10-,13-/m1/s1
• InChIKey: CEQUPPVTUZEYLM-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.113894254
• LogD (pH = 7.4): 0.11389425
• Log P: 0.113894284
• 摩尔折射率: 84.5484 cm^3
• 极化性: 33.06729 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.24
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 3