5-methyl-N-{2-[1-(oxan-4-yl)piperidin-3-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 609702
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(CC(CCNC(=O)c2cc(cnc2)C)CCC1)C1CCOCC1
• Canonical SMILES: Cc1cncc(c1)C(=O)NCCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H29N3O2/c1-15-11-17(13-20-12-15)19(23)21-7-4-16-3-2-8-22(14-16)18-5-9-24-10-6-18/h11-13,16,18H,2-10,14H2,1H3,(H,21,23)
• InChIKey: SIZWDYLLSPELIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[1-(oxan-4-yl)piperidin-3-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[1-(oxan-4-yl)piperidin-3-yl]ethyl}pyridine-3-carboxamide
• 别名: 5-methyl-N-{2-[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.938296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.252404
• LogD (pH = 7.4): -1.4686494
• Log P: 1.2364727
• 摩尔折射率: 96.263 cm^3
• 极化性: 36.887844 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.64
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5