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

• ChemBase编号: 419218
• 分子式: C25H32N6OS
• 平均质量: 464.62618
• 单一同位素质量: 464.23583067
• SMILES: n1(c(nnc1)SCCNC1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCSc1nncn1C
• InChI: InChI=1S/C25H32N6OS/c1-18-4-9-23(19(2)16-18)24(32)28-21-5-7-22(8-6-21)31-13-10-20(11-14-31)26-12-15-33-25-29-27-17-30(25)3/h4-9,16-17,20,26H,10-15H2,1-3H3,(H,28,32)
• InChIKey: GXSOMZKSBAACFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6671498
• LogD (pH = 7.4): 1.7826328
• Log P: 3.8430324
• 摩尔折射率: 140.851 cm^3
• 极化性: 51.65592 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -6.93
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 8