N-cyclopentyl-2-({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)propanamide

• ChemBase编号: 500697
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C(=O)(NC1CCCC1)C(NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: O=C(C(NCC1(CCOCC1)c1cccc(c1)F)C)NC1CCCC1
• InChI: InChI=1S/C20H29FN2O2/c1-15(19(24)23-18-7-2-3-8-18)22-14-20(9-11-25-12-10-20)16-5-4-6-17(21)13-16/h4-6,13,15,18,22H,2-3,7-12,14H2,1H3,(H,23,24)
• InChIKey: GXGBREXULLGGDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.924997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2557003
• LogD (pH = 7.4): 1.3147148
• Log P: 2.701598
• 摩尔折射率: 96.407 cm^3
• 极化性: 37.658016 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.85
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6