N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 827918
• 分子式: C22H33FN6OS
• 平均质量: 448.6004232
• 单一同位素质量: 448.24205893
• SMILES: n1(c(nnc1)SCC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)CSc1nncn1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H33FN6OS/c1-26(2)11-12-29(21(30)16-31-22-25-24-17-27(22)3)14-18-7-6-10-28(13-18)15-19-8-4-5-9-20(19)23/h4-5,8-9,17-18H,6-7,10-16H2,1-3H3
• InChIKey: ZNHVHRIBPREZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.724844
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7227917
• LogD (pH = 7.4): -0.19800903
• Log P: 1.6523094
• 摩尔折射率: 127.2241 cm^3
• 极化性: 47.827652 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.78
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 9