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

• ChemBase编号: 839676
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N(C2CCN(CC2)C)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-16-12-18(27-23-16)14-22-20(26)15-6-7-19(21-13-15)25(3)17-8-10-24(2)11-9-17/h6-7,12-13,17H,4-5,8-11,14H2,1-3H3,(H,22,26)
• InChIKey: WUXGGRFSFLFQNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2732725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1470463
• LogD (pH = 7.4): 0.6390085
• Log P: 1.8446916
• 摩尔折射率: 107.8209 cm^3
• 极化性: 39.960682 Å^3
• 极化表面积: 74.5 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: 1.99
• LOG S: -4.66
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5