N-cyclopentyl-N'-{[4-(3-fluorophenyl)oxan-4-yl]methyl}butanediamide

• ChemBase编号: 405069
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: C1(c2cc(F)ccc2)(CNC(=O)CCC(=O)NC2CCCC2)CCOCC1
• Canonical SMILES: O=C(NCC1(CCOCC1)c1cccc(c1)F)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H29FN2O3/c22-17-5-3-4-16(14-17)21(10-12-27-13-11-21)15-23-19(25)8-9-20(26)24-18-6-1-2-7-18/h3-5,14,18H,1-2,6-13,15H2,(H,23,25)(H,24,26)
• InChIKey: QVLNESHEYKVSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{[4-(3-fluorophenyl)oxan-4-yl]methyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{[4-(3-fluorophenyl)oxan-4-yl]methyl}succinamide
• 别名: N-cyclopentyl-N'-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}succinamide

理论计算性质

JChem

• Acid pKa: 14.926856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8659793
• LogD (pH = 7.4): 1.8659794
• Log P: 1.8659794
• 摩尔折射率: 101.391 cm^3
• 极化性: 39.286972 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.64
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7