1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 519056
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(C(=O)N2CCC(c3n(ccn3)C)CC2)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H28N4O/c1-16(25-13-7-17-5-3-4-6-19(17)15-25)21(26)24-11-8-18(9-12-24)20-22-10-14-23(20)2/h3-6,10,14,16,18H,7-9,11-13,15H2,1-2H3
• InChIKey: DFZIWTWWYKNFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 2-{1-methyl-2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-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): -0.6210621
• LogD (pH = 7.4): 1.708587
• Log P: 2.139661
• 摩尔折射率: 104.1928 cm^3
• 极化性: 39.951874 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3