2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 859785
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(n(nnn1)C)SCC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CSc1nnnn1C
• InChI: InChI=1S/C18H24N6OS/c1-22-18(19-20-21-22)26-13-17(25)23-10-7-16(8-11-23)24-9-6-14-4-2-3-5-15(14)12-24/h2-5,16H,6-13H2,1H3
• InChIKey: APJLFKSLVKFCJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-1,2,3,4-tetrazol-5-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-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanone
• 别名: 2-(1-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 18.73807
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9045281
• LogD (pH = 7.4): -0.2827732
• Log P: 1.2634056
• 摩尔折射率: 116.9879 cm^3
• 极化性: 39.449337 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4