4-fluoro-1-(5-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine

• ChemBase编号: 579770
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: c1(sc(C2N(Cc3n[nH]c(c3)C)CCC2)cc1)C(=O)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1Cc1n[nH]c(c1)C
• InChI: InChI=1S/C19H25FN4OS/c1-13-11-15(22-21-13)12-24-8-2-3-16(24)17-4-5-18(26-17)19(25)23-9-6-14(20)7-10-23/h4-5,11,14,16H,2-3,6-10,12H2,1H3,(H,21,22)
• InChIKey: AVPKRFQRNFZHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-1-(5-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-fluoro-1-(5-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine
• 别名: 4-fluoro-1-[(5-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.48518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0208584
• LogD (pH = 7.4): 2.1638944
• Log P: 2.242362
• 摩尔折射率: 102.3174 cm^3
• 极化性: 38.212505 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.09
• LOG S: -3.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4