1-[6-methyl-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase编号: 458552
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1nnc(o1)C)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN(Cc1nnc(o1)C)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-6-7-19-16(9-14)10-17(11-25(3)13-20-24-23-15(2)28-20)21(22-19)26-8-4-5-18(27)12-26/h6-7,9-10,18,27H,4-5,8,11-13H2,1-3H3
• InChIKey: MTFQBXGZVRYOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[6-methyl-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• 别名: 1-[6-methyl-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-2-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3429407
• LogD (pH = 7.4): 1.9495142
• Log P: 1.9658265
• 摩尔折射率: 111.1147 cm^3
• 极化性: 42.445766 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.49
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5