N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 568505
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(oc(n1)CCC(=O)NCC1CCN(CC1)C1CCCC1)c1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccccc1)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H30N4O2/c27-20(10-11-21-24-25-22(28-21)18-6-2-1-3-7-18)23-16-17-12-14-26(15-13-17)19-8-4-5-9-19/h1-3,6-7,17,19H,4-5,8-16H2,(H,23,27)
• InChIKey: NOUYXIXTTDMCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.641997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2812968
• LogD (pH = 7.4): -0.44417015
• Log P: 2.1862254
• 摩尔折射率: 120.8204 cm^3
• 极化性: 42.77424 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7