1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 341361
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)CCc2cnccc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CCc1cccnc1
• InChI: InChI=1S/C14H20N2O3/c17-10-12-5-7-16(9-13(12)18)14(19)4-3-11-2-1-6-15-8-11/h1-2,6,8,12-13,17-18H,3-5,7,9-10H2/t12-,13-/m1/s1
• InChIKey: YVPGKCXGWIDMFR-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[3-(3-pyridinyl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8682984
• LogD (pH = 7.4): -0.7777089
• Log P: -0.7763867
• 摩尔折射率: 71.2303 cm^3
• 极化性: 27.741201 Å^3
• 极化表面积: 73.66 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: -0.93
• LOG S: -0.34
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4