N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-propyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 611360
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O2/c1-2-6-22-15-23(26-30-22)24(29)28(18-20-7-5-12-25-16-20)17-19-10-13-27(14-11-19)21-8-3-4-9-21/h5,7,12,15-16,19,21H,2-4,6,8-11,13-14,17-18H2,1H3
• InChIKey: UYPXUUADZBKJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-propyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-propyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-5-propyl-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0103700105
• LogD (pH = 7.4): 1.0356076
• Log P: 3.5371957
• 摩尔折射率: 119.4125 cm^3
• 极化性: 45.459957 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: 3.01
• LOG S: -3.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6