N-[3-(dimethylamino)propyl]-1-(7-fluoro-2-methylquinoline-4-carbonyl)-N-methylpiperidin-3-amine

• ChemBase编号: 785254
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1cc(C)nc2c1ccc(c2)F)C)C
• InChI: InChI=1S/C22H31FN4O/c1-16-13-20(19-9-8-17(23)14-21(19)24-16)22(28)27-12-5-7-18(15-27)26(4)11-6-10-25(2)3/h8-9,13-14,18H,5-7,10-12,15H2,1-4H3
• InChIKey: UNXBHIPNMMHKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-(7-fluoro-2-methylquinoline-4-carbonyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-(7-fluoro-2-methylquinoline-4-carbonyl)-N-methylpiperidin-3-amine
• 别名: N-{1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0921724
• LogD (pH = 7.4): -0.4799191
• Log P: 2.2657783
• 摩尔折射率: 111.7738 cm^3
• 极化性: 43.774986 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.51
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6