N-[(3R,4R)-1-[3-(4-fluorophenoxy)propyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 632789
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)CCCOc1ccc(F)cc1)O)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CCCOc2ccc(cc2)F)CC[C@H]1NC(=O)c1ccccn1
• InChI: InChI=1S/C20H24FN3O3/c21-15-5-7-16(8-6-15)27-13-3-11-24-12-9-17(19(25)14-24)23-20(26)18-4-1-2-10-22-18/h1-2,4-8,10,17,19,25H,3,9,11-14H2,(H,23,26)/t17-,19-/m1/s1
• InChIKey: FDVCMFUUAYAFQY-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[3-(4-fluorophenoxy)propyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[3-(4-fluorophenoxy)propyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[3-(4-fluorophenoxy)propyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1370047
• LogD (pH = 7.4): 0.6335277
• Log P: 1.3989629
• 摩尔折射率: 99.6864 cm^3
• 极化性: 38.37868 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7