N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 492153
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C18H25FN2O2/c1-13(14-6-7-16(22)15(19)12-14)20-17(23)18(8-2-3-9-18)21-10-4-5-11-21/h6-7,12-13,22H,2-5,8-11H2,1H3,(H,20,23)
• InChIKey: PKUPOEXDNIVMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.260548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.02383539
• LogD (pH = 7.4): 1.6180353
• Log P: 2.1908772
• 摩尔折射率: 88.0143 cm^3
• 极化性: 33.970665 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4