1-(morpholin-4-yl)-3-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 663818
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N1CC(CCC(=O)N2CCOCC2)CCC1)c1cc2c(nc1)CCCC2
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C22H31N3O3/c26-21(24-10-12-28-13-11-24)8-7-17-4-3-9-25(16-17)22(27)19-14-18-5-1-2-6-20(18)23-15-19/h14-15,17H,1-13,16H2
• InChIKey: DKUVAVIYSOCJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 3-{[3-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.543091
• LogD (pH = 7.4): 1.5853117
• Log P: 1.5858796
• 摩尔折射率: 108.0024 cm^3
• 极化性: 41.303673 Å^3
• 极化表面积: 62.74 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: 1.54
• LOG S: -3.33
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4