N-(3-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide

• ChemBase编号: 444415
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(NCc2nocc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1ccon1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c30-25(11-4-8-20-6-2-1-3-7-20)27-22-9-5-10-24(18-22)29-15-12-21(13-16-29)26-19-23-14-17-31-28-23/h1-3,5-7,9-10,14,17-18,21,26H,4,8,11-13,15-16,19H2,(H,27,30)
• InChIKey: QHFFKOPHIGCTHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• IUPAC传统名: N-(3-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• 别名: N-(3-{4-[(3-isoxazolylmethyl)amino]-1-piperidinyl}phenyl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.10555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4359426
• LogD (pH = 7.4): 3.1710556
• Log P: 3.8567257
• 摩尔折射率: 124.9623 cm^3
• 极化性: 47.04789 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -5.77
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 9