N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 359222
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C25H36N4O2/c1-19-24(20(2)31-27-19)9-10-25(30)29(18-22-6-5-13-26-16-22)17-21-11-14-28(15-12-21)23-7-3-4-8-23/h5-6,13,16,21,23H,3-4,7-12,14-15,17-18H2,1-2H3
• InChIKey: GMUCHPXHWREGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(3,5-dimethyl-4-isoxazolyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78653294
• LogD (pH = 7.4): 0.2387694
• Log P: 2.7403586
• 摩尔折射率: 123.9034 cm^3
• 极化性: 47.42696 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: 1.64
• LOG S: -3.64
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8