methyl[(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 326106
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)c2c(SC)cccc2)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C17H23N5OS/c1-18-11-13-12-22(20-19-13)14-7-9-21(10-8-14)17(23)15-5-3-4-6-16(15)24-2/h3-6,12,14,18H,7-11H2,1-2H3
• InChIKey: OKQVDSRKQAQTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-{1-[2-(methylthio)benzoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0723753
• LogD (pH = 7.4): 0.6618319
• Log P: 1.3961428
• 摩尔折射率: 109.1959 cm^3
• 极化性: 37.262203 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5