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

• ChemBase编号: 860196
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCN2CCC(c3n(ccn3)C)CC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H28N4O/c1-23-16-11-22-21(23)18-8-13-24(14-9-18)15-10-20(26)25-12-4-6-17-5-2-3-7-19(17)25/h2-3,5,7,11,16,18H,4,6,8-10,12-15H2,1H3
• InChIKey: RNUWFHPVFUEYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]propanoyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 19.84868
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6292082
• LogD (pH = 7.4): 0.6212236
• Log P: 2.1859636
• 摩尔折射率: 104.1643 cm^3
• 极化性: 39.94145 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4