3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 517752
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-28-20-18(5-3-11-23-20)21(27)25-12-8-16(9-13-25)6-7-19(26)24-15-17-4-2-10-22-14-17/h2-5,10-11,14,16H,6-9,12-13,15H2,1H3,(H,24,26)
• InChIKey: JUERGQWAARIWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.962195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0475638
• LogD (pH = 7.4): 1.1191524
• Log P: 1.120167
• 摩尔折射率: 106.2822 cm^3
• 极化性: 40.54805 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 0.75
• LOG S: -4.37
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6