ethyl 4-[1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 547032
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(C(=O)c2cc3c(N(CCC3)C)cc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C23H34N4O3/c1-3-30-23(29)26-14-12-25(13-15-26)20-7-5-11-27(17-20)22(28)19-8-9-21-18(16-19)6-4-10-24(21)2/h8-9,16,20H,3-7,10-15,17H2,1-2H3
• InChIKey: YTNUVEGDWQSSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)carbonyl]-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): 1.2286876
• LogD (pH = 7.4): 2.328913
• Log P: 2.3980613
• 摩尔折射率: 119.1928 cm^3
• 极化性: 44.935925 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.62
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2