1-{3-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}pyrrolidin-2-one

• ChemBase编号: 445656
• 分子式: C20H28N6OS
• 平均质量: 400.54092
• 单一同位素质量: 400.20453055
• SMILES: n1(c(nnc1)SCCNC1CCN(c2cc(N3C(=O)CCC3)ccc2)CC1)C
• Canonical SMILES: O=C1CCCN1c1cccc(c1)N1CCC(CC1)NCCSc1nncn1C
• InChI: InChI=1S/C20H28N6OS/c1-24-15-22-23-20(24)28-13-9-21-16-7-11-25(12-8-16)17-4-2-5-18(14-17)26-10-3-6-19(26)27/h2,4-5,14-16,21H,3,6-13H2,1H3
• InChIKey: YICZDJUZOVXQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[4-({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}pyrrolidin-2-one
• 别名: 1-{3-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}amino)-1-piperidinyl]phenyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.119767
• LogD (pH = 7.4): -1.0072755
• Log P: 1.0530843
• 摩尔折射率: 116.1093 cm^3
• 极化性: 43.355877 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.04
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7