1-[6-methyl-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase编号: 416706
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1nc(c[nH]1)C)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C22H29N5O/c1-15-6-7-20-17(9-15)10-18(12-26(3)14-21-23-11-16(2)24-21)22(25-20)27-8-4-5-19(28)13-27/h6-7,9-11,19,28H,4-5,8,12-14H2,1-3H3,(H,23,24)
• InChIKey: QTEANKYIXQQDGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9010698
• LogD (pH = 7.4): 2.8293266
• Log P: 2.8742223
• 摩尔折射率: 113.2947 cm^3
• 极化性: 44.17813 Å^3
• 极化表面积: 68.28 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: 2
• Log P: 0.93
• LOG S: -1.75
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5