(3R,4R)-1-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 582678
• 分子式: C17H19Cl2NO3
• 平均质量: 356.24366
• 单一同位素质量: 355.07419883
• SMILES: c1(c2c(c(Cl)ccc2)Cl)oc(cc1)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1ccc(o1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H19Cl2NO3/c18-14-3-1-2-13(17(14)19)16-5-4-12(23-16)8-20-7-6-11(10-21)15(22)9-20/h1-5,11,15,21-22H,6-10H2/t11-,15+/m1/s1
• InChIKey: JNMYEBHXPKELKV-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[5-(2,3-dichlorophenyl)-2-furyl]methyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12319543
• LogD (pH = 7.4): 1.6508092
• Log P: 2.4955184
• 摩尔折射率: 91.4199 cm^3
• 极化性: 36.85652 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.95
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4