5-methyl-N-[(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 321722
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(Cc2n(c3cc(ccc3)C)ccn2)CCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN1CCCC(C1)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C22H27N5O2/c1-16-5-3-7-19(11-16)27-10-8-23-21(27)15-26-9-4-6-18(14-26)13-24-22(28)20-12-17(2)29-25-20/h3,5,7-8,10-12,18H,4,6,9,13-15H2,1-2H3,(H,24,28)
• InChIKey: QLTCKAUTEIDCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-[(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8930496
• LogD (pH = 7.4): 2.3668733
• Log P: 2.6007082
• 摩尔折射率: 123.3523 cm^3
• 极化性: 43.04708 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.53
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6