3-[1-(6-methylquinoline-4-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 513406
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CC(CCC(=O)N2CCCC2)CCC1)c1c2c(ncc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H29N3O2/c1-17-6-8-21-20(15-17)19(10-11-24-21)23(28)26-14-4-5-18(16-26)7-9-22(27)25-12-2-3-13-25/h6,8,10-11,15,18H,2-5,7,9,12-14,16H2,1H3
• InChIKey: AHVQSUUXSGPVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methylquinoline-4-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(6-methylquinoline-4-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 6-methyl-4-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7715971
• LogD (pH = 7.4): 2.772741
• Log P: 2.7727559
• 摩尔折射率: 110.5299 cm^3
• 极化性: 43.398727 Å^3
• 极化表面积: 53.51 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: 1.83
• LOG S: -4.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4