N-[3-(4-methoxyphenyl)propyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 638430
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C22H29N3O3/c1-27-19-8-5-17(6-9-19)4-3-13-23-22(26)18-7-10-21(24-16-18)25-14-11-20(28-2)12-15-25/h5-10,16,20H,3-4,11-15H2,1-2H3,(H,23,26)
• InChIKey: XRPFFOCXINCPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-(4-methoxy-1-piperidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.704262
• LogD (pH = 7.4): 2.7923524
• Log P: 2.793609
• 摩尔折射率: 111.5256 cm^3
• 极化性: 42.050655 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.88
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6