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

• ChemBase编号: 339742
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(nnc1)SCC(=O)N1CC(N(CCc2ccccc2)C)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CSc1nncn1C)CCc1ccccc1
• InChI: InChI=1S/C19H27N5OS/c1-22(12-10-16-7-4-3-5-8-16)17-9-6-11-24(13-17)18(25)14-26-19-21-20-15-23(19)2/h3-5,7-8,15,17H,6,9-14H2,1-2H3
• InChIKey: VZWYPMWWGNIXCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.725227
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4539809
• LogD (pH = 7.4): 0.15055457
• Log P: 1.7348696
• 摩尔折射率: 108.8036 cm^3
• 极化性: 41.03674 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.66
• LOG S: -2.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7