N-(2-hydroxyethyl)-4-[4-(3-methylphenoxy)piperidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 394194
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2cc(C(=O)NCCO)ncc2)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-15-3-2-4-18(13-15)26-17-6-10-23(11-7-17)16-5-8-21-19(14-16)20(25)22-9-12-24/h2-5,8,13-14,17,24H,6-7,9-12H2,1H3,(H,22,25)
• InChIKey: WFRQJMHZTCGZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-[4-(3-methylphenoxy)piperidin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-[4-(3-methylphenoxy)piperidin-1-yl]pyridine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-4-[4-(3-methylphenoxy)-1-piperidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.516164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7346715
• LogD (pH = 7.4): 1.7984313
• Log P: 1.7993145
• 摩尔折射率: 101.2505 cm^3
• 极化性: 38.226547 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6