3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidine

• ChemBase编号: 467896
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(C2CN(c3nc4c(cc5c(c4)CCC5)c(c3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C24H30N4O/c1-17-13-23(26-22-15-19-6-3-5-18(19)14-21(17)22)28-9-4-7-20(16-28)24-25-8-10-27(24)11-12-29-2/h8,10,13-15,20H,3-7,9,11-12,16H2,1-2H3
• InChIKey: JEWPCIOPMGHIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidine
• 别名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6720662
• LogD (pH = 7.4): 4.7037315
• Log P: 4.961414
• 摩尔折射率: 117.6217 cm^3
• 极化性: 45.440754 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5