N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 839807
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-17-21(24-16-28-17)22(27)26(15-19-5-4-10-23-13-19)14-18-8-11-25(12-9-18)20-6-2-3-7-20/h4-5,10,13,16,18,20H,2-3,6-9,11-12,14-15H2,1H3
• InChIKey: LNIAAANKWQSIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3793751
• LogD (pH = 7.4): -0.35413754
• Log P: 2.1474507
• 摩尔折射率: 109.5549 cm^3
• 极化性: 41.776894 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.92
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6