N-[(3R,4R)-3-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 452420
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)CCOc1cc(OC)ccc1)O)c1ncccc1
• Canonical SMILES: COc1cccc(c1)OCCN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H25N3O4/c1-26-15-5-4-6-16(13-15)27-12-11-23-10-8-17(19(24)14-23)22-20(25)18-7-2-3-9-21-18/h2-7,9,13,17,19,24H,8,10-12,14H2,1H3,(H,22,25)/t17-,19-/m1/s1
• InChIKey: YXCSZWGOCFEVBN-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1406298
• LogD (pH = 7.4): 0.5640918
• Log P: 1.0386299
• 摩尔折射率: 101.0678 cm^3
• 极化性: 39.37949 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.37
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7