4-(4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]oxane-4-carboxamide

• ChemBase编号: 737176
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: C1(C(=O)NCC2(CCNC2)O)(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C17H23FN2O3/c18-14-3-1-13(2-4-14)17(6-9-23-10-7-17)15(21)20-12-16(22)5-8-19-11-16/h1-4,19,22H,5-12H2,(H,20,21)
• InChIKey: UXJDXZHDNLZMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]oxane-4-carboxamide
• 别名: 4-(4-fluorophenyl)-N-[(3-hydroxy-3-pyrrolidinyl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.934035
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9689527
• LogD (pH = 7.4): -2.562005
• Log P: 0.2643789
• 摩尔折射率: 84.3986 cm^3
• 极化性: 32.8719 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.83
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4