2-cyclopentyl-N-[3-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 762695
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: c1(cc(no1)CNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1noc(c1)c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C28H34N4O2/c33-28(17-21-7-4-5-8-21)30-24-11-6-12-26(18-24)32-15-13-23(14-16-32)29-20-25-19-27(34-31-25)22-9-2-1-3-10-22/h1-3,6,9-12,18-19,21,23,29H,4-5,7-8,13-17,20H2,(H,30,33)
• InChIKey: ZKMUKHSNZWLWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[(5-phenyl-3-isoxazolyl)methyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9028634
• LogD (pH = 7.4): 3.6258576
• Log P: 4.55801
• 摩尔折射率: 137.2284 cm^3
• 极化性: 53.228863 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.87
• LOG S: -7.01
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 8