2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 616638
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(c(nnc1)SCC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CSc1nncn1C
• InChI: InChI=1S/C19H25N5OS/c1-22-14-20-21-19(22)26-13-18(25)23-10-7-17(8-11-23)24-9-6-15-4-2-3-5-16(15)12-24/h2-5,14,17H,6-13H2,1H3
• InChIKey: VDEJJKVMBUWNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 2-(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 18.739922
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1393638
• LogD (pH = 7.4): -0.5174863
• Log P: 1.028694
• 摩尔折射率: 107.579 cm^3
• 极化性: 40.30522 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4