6-[4-(hydroxymethyl)piperidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 419544
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCC(CC2)CO)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC(CC1)CO
• InChI: InChI=1S/C19H26N4O3/c1-2-3-16-10-17(26-22-16)12-21-19(25)15-4-5-18(20-11-15)23-8-6-14(13-24)7-9-23/h4-5,10-11,14,24H,2-3,6-9,12-13H2,1H3,(H,21,25)
• InChIKey: KPWXHBFVNHSRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)piperidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(hydroxymethyl)piperidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[4-(hydroxymethyl)-1-piperidinyl]-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.246453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5073481
• LogD (pH = 7.4): 1.5952915
• Log P: 1.5965458
• 摩尔折射率: 100.9121 cm^3
• 极化性: 37.238773 Å^3
• 极化表面积: 91.49 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: 2
• Log P: 1.82
• LOG S: -5.44
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5