N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1-(pyridine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 748552
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(cc(o1)CN(C1CCN(C(=O)c2ncccc2)CC1)C)c1ccncc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1ccccn1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-25(15-18-14-20(24-28-18)16-5-10-22-11-6-16)17-7-12-26(13-8-17)21(27)19-4-2-3-9-23-19/h2-6,9-11,14,17H,7-8,12-13,15H2,1H3
• InChIKey: UVHMJRHMEUHFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1-(pyridine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1-(pyridine-2-carbonyl)piperidin-4-amine
• 别名: N-methyl-1-(pyridin-2-ylcarbonyl)-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.680729
• LogD (pH = 7.4): 0.051184777
• Log P: 1.2906451
• 摩尔折射率: 106.3914 cm^3
• 极化性: 41.586246 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.16
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5