4-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-6-ethyl-2-methylquinoline

• ChemBase编号: 486558
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(C(=O)N2CCN(CC3CCC3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C22H29N3O/c1-3-17-7-8-21-19(14-17)20(13-16(2)23-21)22(26)25-11-9-24(10-12-25)15-18-5-4-6-18/h7-8,13-14,18H,3-6,9-12,15H2,1-2H3
• InChIKey: TXJKEGKNWIXLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-6-ethyl-2-methylquinoline
• IUPAC传统名: 4-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-6-ethyl-2-methylquinoline
• 别名: 4-{[4-(cyclobutylmethyl)-1-piperazinyl]carbonyl}-6-ethyl-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2158296
• LogD (pH = 7.4): 2.9698284
• Log P: 3.5905187
• 摩尔折射率: 105.6779 cm^3
• 极化性: 41.827343 Å^3
• 极化表面积: 36.44 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: 3.36
• LOG S: -4.63
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4