6-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 572343
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C21H27N3O4/c1-28-17-7-4-15(5-8-17)3-2-11-22-21(27)16-6-9-20(23-13-16)24-12-10-18(25)19(26)14-24/h4-9,13,18-19,25-26H,2-3,10-12,14H2,1H3,(H,22,27)/t18-,19-/m0/s1
• InChIKey: PPWIUOLMQDBXBP-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.603069
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3754944
• LogD (pH = 7.4): 1.4590034
• Log P: 1.4601878
• 摩尔折射率: 107.8715 cm^3
• 极化性: 40.77367 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.52
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7