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

• ChemBase编号: 435465
• 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)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C22H29N3O3/c1-28-20-7-4-17(5-8-20)3-2-12-23-22(27)19-6-9-21(24-15-19)25-13-10-18(16-26)11-14-25/h4-9,15,18,26H,2-3,10-14,16H2,1H3,(H,23,27)
• InChIKey: BJTPJMOGQIZLIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.558831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5214336
• LogD (pH = 7.4): 2.6098218
• Log P: 2.6110833
• 摩尔折射率: 111.5924 cm^3
• 极化性: 41.9784 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 2.89
• LOG S: -4.46
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8