1-[(3-fluorophenyl)methyl]-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 845240
• 分子式: C18H22FN5O2S
• 平均质量: 391.4629832
• 单一同位素质量: 391.14782419
• SMILES: n1(c(nnc1)SCCNC(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCSc1nncn1C
• InChI: InChI=1S/C18H22FN5O2S/c1-23-12-21-22-18(23)27-8-7-20-17(26)14-5-6-16(25)24(11-14)10-13-3-2-4-15(19)9-13/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,20,26)
• InChIKey: KZPLDGGAJQLZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.650862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7503179
• LogD (pH = 7.4): 0.75045115
• Log P: 0.7504529
• 摩尔折射率: 103.9815 cm^3
• 极化性: 38.691208 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -4.05
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7