3-(3-chloro-1,2-oxazol-5-yl)-N-[(1-cyclopentylpiperidin-3-yl)methyl]propanamide

• ChemBase编号: 736552
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: n1c(cc(o1)CCC(=O)NCC1CN(C2CCCC2)CCC1)Cl
• Canonical SMILES: O=C(CCc1onc(c1)Cl)NCC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C17H26ClN3O2/c18-16-10-15(23-20-16)7-8-17(22)19-11-13-4-3-9-21(12-13)14-5-1-2-6-14/h10,13-14H,1-9,11-12H2,(H,19,22)
• InChIKey: WIFWLFHIXCTEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(1-cyclopentylpiperidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(1-cyclopentylpiperidin-3-yl)methyl]propanamide
• 别名: 3-(3-chloroisoxazol-5-yl)-N-[(1-cyclopentylpiperidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.702409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1442335
• LogD (pH = 7.4): -0.17869876
• Log P: 2.3088226
• 摩尔折射率: 92.6086 cm^3
• 极化性: 35.356018 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.26
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6