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

• ChemBase编号: 356962
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(CC(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C27H34N4O2/c1-20-7-4-5-9-25(20)19-30-13-10-23(11-14-30)17-31(18-24-8-6-12-28-16-24)27(32)15-26-21(2)29-33-22(26)3/h4-9,12,16,23H,10-11,13-15,17-19H2,1-3H3
• InChIKey: KDIRTTQMRQKYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1857933
• LogD (pH = 7.4): 1.3697717
• Log P: 3.1789825
• 摩尔折射率: 132.543 cm^3
• 极化性: 50.305763 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.49
• LOG S: -3.53
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8