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

• ChemBase编号: 405222
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nocc1)C(N(C1CCN(c2ccc(CC(=O)NCc3ncccc3)cc2)CC1)C)C
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N(C(c1nocc1)C)C)NCc1ccccn1
• InChI: InChI=1S/C25H31N5O2/c1-19(24-12-16-32-28-24)29(2)22-10-14-30(15-11-22)23-8-6-20(7-9-23)17-25(31)27-18-21-5-3-4-13-26-21/h3-9,12-13,16,19,22H,10-11,14-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: PUPXFDFDHFWWDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09949985
• LogD (pH = 7.4): 1.8733258
• Log P: 2.4901047
• 摩尔折射率: 125.924 cm^3
• 极化性: 47.99484 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.61
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8