3-({[6-(dimethylamino)pyridin-3-yl]methyl}(methyl)amino)-1-phenylpropan-1-ol

• ChemBase编号: 765005
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(N(C)C)ccc(c1)CN(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(Cc1ccc(nc1)N(C)C)CCC(c1ccccc1)O
• InChI: InChI=1S/C18H25N3O/c1-20(2)18-10-9-15(13-19-18)14-21(3)12-11-17(22)16-7-5-4-6-8-16/h4-10,13,17,22H,11-12,14H2,1-3H3
• InChIKey: QTTJLNXDWPGXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[6-(dimethylamino)pyridin-3-yl]methyl}(methyl)amino)-1-phenylpropan-1-ol
• IUPAC传统名: 3-({[6-(dimethylamino)pyridin-3-yl]methyl}(methyl)amino)-1-phenylpropan-1-ol
• 别名: 3-[{[6-(dimethylamino)pyridin-3-yl]methyl}(methyl)amino]-1-phenylpropan-1-ol

理论计算性质

Provided by Chembridge

• LOG S: -2.42
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.4

JChem

• 摩尔折射率: 92.6264 cm^3
• 极化性: 35.212 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.443496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3564435
• LogD (pH = 7.4): 1.4117601
• Log P: 2.5535696