6-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 372981
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCC2(CCN(CC2)C)O)cc1
• Canonical SMILES: CN1CCC(CC1)(O)CNc1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C21H29N5O2/c1-26-13-9-21(28,10-14-26)16-25-19-8-7-17(15-24-19)20(27)23-12-4-6-18-5-2-3-11-22-18/h2-3,5,7-8,11,15,28H,4,6,9-10,12-14,16H2,1H3,(H,23,27)(H,24,25)
• InChIKey: FGNNVKRUGKPIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.151011
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8946943
• LogD (pH = 7.4): -1.0528996
• Log P: 0.27154475
• 摩尔折射率: 111.4044 cm^3
• 极化性: 41.93185 Å^3
• 极化表面积: 90.38 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: 5
• 质子供体: 3
• Log P: 1.16
• LOG S: -1.69
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 8