4-(6-methoxypyridin-2-yl)-2-({[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amino}methyl)phenol

• ChemBase编号: 839097
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c2cc(c(cc2)O)CNCc2cc3c(N(CCC3)C)cc2)cccc1OC
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNCc1ccc2c(c1)CCCN2C)O
• InChI: InChI=1S/C24H27N3O2/c1-27-12-4-5-19-13-17(8-10-22(19)27)15-25-16-20-14-18(9-11-23(20)28)21-6-3-7-24(26-21)29-2/h3,6-11,13-14,25,28H,4-5,12,15-16H2,1-2H3
• InChIKey: JMEJMZJFXBGCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxypyridin-2-yl)-2-({[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 4-(6-methoxypyridin-2-yl)-2-({[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino}methyl)phenol
• 别名: 4-(6-methoxy-2-pyridinyl)-2-({[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.689076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7956597
• LogD (pH = 7.4): 3.2601862
• Log P: 3.6824207
• 摩尔折射率: 117.6227 cm^3
• 极化性: 46.047886 Å^3
• 极化表面积: 57.62 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: 2
• Log P: 4.04
• LOG S: -5.25
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5