3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 684613
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H24N4O/c1-22-11-8-20-18(22)14-6-9-23(10-7-14)19(24)16-12-15-4-2-3-5-17(15)21-13-16/h8,11-14H,2-7,9-10H2,1H3
• InChIKey: IVDACBHMUAZGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• 别名: 3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1390239
• LogD (pH = 7.4): 1.8445075
• Log P: 1.8777089
• 摩尔折射率: 93.9197 cm^3
• 极化性: 35.39394 Å^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.5