1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 431576
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(n[nH]c1)SCC(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CSc1n[nH]cn1)CCc1ccccc1
• InChI: InChI=1S/C18H25N5OS/c1-22(11-9-15-6-3-2-4-7-15)16-8-5-10-23(12-16)17(24)13-25-18-19-14-20-21-18/h2-4,6-7,14,16H,5,8-13H2,1H3,(H,19,20,21)
• InChIKey: WLLYRJHSYNIREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: N-methyl-N-(2-phenylethyl)-1-[(1H-1,2,4-triazol-3-ylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.323046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.985055
• LogD (pH = 7.4): 0.61167675
• Log P: 1.6514212
• 摩尔折射率: 104.0701 cm^3
• 极化性: 39.2746 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7