2-[1-(1-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 558065
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)n(cnc1)C
• Canonical SMILES: Cn1cncc1C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-21-14-20-12-18(21)19(24)22-10-7-17(8-11-22)23-9-6-15-4-2-3-5-16(15)13-23/h2-5,12,14,17H,6-11,13H2,1H3
• InChIKey: SLDHDFGTOKNZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.16846
• LogD (pH = 7.4): -0.44656342
• Log P: 1.0876131
• 摩尔折射率: 96.0321 cm^3
• 极化性: 36.055786 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2