N-cyclopropyl-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 784034
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: C(=O)(N1CC(CCC(=O)NC2CC2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C17H24N2O2S/c20-16(18-14-6-7-14)8-5-13-3-1-9-19(12-13)17(21)11-15-4-2-10-22-15/h2,4,10,13-14H,1,3,5-9,11-12H2,(H,18,20)
• InChIKey: OQIJOBOJKMFYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-[1-(2-thienylacetyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.654812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8308173
• LogD (pH = 7.4): 1.8308175
• Log P: 1.8308175
• 摩尔折射率: 87.2822 cm^3
• 极化性: 33.894764 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6