3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 497297
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: N1(C(=O)CCc2[nH]c(cc2)c2ccc(cc2)Cl)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CCc1ccc([nH]1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c20-15-3-1-13(2-4-15)17-7-5-16(21-17)6-8-19(25)22-10-9-14(12-23)18(24)11-22/h1-5,7,14,18,21,23-24H,6,8-12H2/t14-,18-/m1/s1
• InChIKey: DVGQYLZNIWCZRZ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.427406
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4565346
• LogD (pH = 7.4): 1.4565346
• Log P: 1.4565347
• 摩尔折射率: 97.996 cm^3
• 极化性: 39.123203 Å^3
• 极化表面积: 76.56 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: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.19
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5