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

• ChemBase编号: 567058
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O3/c1-27-19-7-4-16(5-8-19)3-2-11-22-21(26)18-6-9-20(23-13-18)24-12-10-17(14-24)15-25/h4-9,13,17,25H,2-3,10-12,14-15H2,1H3,(H,22,26)
• InChIKey: WOVKRIPFIDIWRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.553275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1190658
• LogD (pH = 7.4): 2.20682
• Log P: 2.2080712
• 摩尔折射率: 106.8926 cm^3
• 极化性: 40.13839 Å^3
• 极化表面积: 74.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.86
• 极化表面积: 74.69 Å^2