ethyl 4-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 694175
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3nc4c(cc(cc4)Cl)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C22H29ClN4O2/c1-2-29-22(28)27-12-10-26(11-13-27)20-4-3-9-25(16-20)15-19-7-5-17-14-18(23)6-8-21(17)24-19/h5-8,14,20H,2-4,9-13,15-16H2,1H3
• InChIKey: FAKHKZNCDDBDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(6-chloro-2-quinolinyl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71171343
• LogD (pH = 7.4): 2.4971967
• Log P: 3.292136
• 摩尔折射率: 114.7284 cm^3
• 极化性: 46.23586 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.75
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3