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

• ChemBase编号: 369077
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1oc(cc1C)CNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1onc(c1)C)CCCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-21-19-26(33-30-21)20-28-23-15-17-31(18-16-23)25-13-11-24(12-14-25)29-27(32)10-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,11-14,19,23,28H,5-6,9-10,15-18,20H2,1H3,(H,29,32)
• InChIKey: QJPUXLHYUNFAFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.799844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7165426
• LogD (pH = 7.4): 3.4555404
• Log P: 4.271194
• 摩尔折射率: 134.5545 cm^3
• 极化性: 50.576218 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -6.84
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 10