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

• ChemBase编号: 780801
• 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)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C22H29N3O3/c1-28-20-9-6-17(7-10-20)4-2-12-23-22(27)19-8-11-21(24-14-19)25-13-3-5-18(15-25)16-26/h6-11,14,18,26H,2-5,12-13,15-16H2,1H3,(H,23,27)
• InChIKey: WUGCSEFMDNUVJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.553592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.563611
• LogD (pH = 7.4): 2.6513884
• Log P: 2.6526399
• 摩尔折射率: 111.4936 cm^3
• 极化性: 41.97839 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: 2.86
• LOG S: -4.44
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8