1-[6-methyl-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase编号: 378946
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(CC1(COC1)C)C)N1CC(O)CCC1
• Canonical SMILES: CN(CC1(C)COC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C22H31N3O2/c1-16-6-7-20-17(9-16)10-18(11-24(3)13-22(2)14-27-15-22)21(23-20)25-8-4-5-19(26)12-25/h6-7,9-10,19,26H,4-5,8,11-15H2,1-3H3
• InChIKey: SZFJQFUGEUDXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[6-methyl-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• 别名: 1-[6-methyl-3-({methyl[(3-methyl-3-oxetanyl)methyl]amino}methyl)-2-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40259874
• LogD (pH = 7.4): 2.1622798
• Log P: 3.2861478
• 摩尔折射率: 109.9904 cm^3
• 极化性: 43.335327 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.61
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5