1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 859103
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C17H23N3O3/c1-12-18-14-4-2-3-5-15(14)20(12)9-7-17(23)19-8-6-13(11-21)16(22)10-19/h2-5,13,16,21-22H,6-11H2,1H3/t13-,16+/m1/s1
• InChIKey: GTXQELACYHSYDG-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.43495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9744817
• LogD (pH = 7.4): -0.31668496
• Log P: -0.2930362
• 摩尔折射率: 86.5105 cm^3
• 极化性: 34.696594 Å^3
• 极化表面积: 78.59 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: 0.42
• LOG S: -1.87
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4