1-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 699977
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: n1c(CCNCc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)cccc1C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCc1cccc(n1)C
• InChI: InChI=1S/C24H35N3O3/c1-19-7-6-8-21(26-19)11-12-25-16-20-9-10-23(29-2)24(15-20)30-18-22(28)17-27-13-4-3-5-14-27/h6-10,15,22,25,28H,3-5,11-14,16-18H2,1-2H3
• InChIKey: NAMGRNWVJFIZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[2-(6-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078941
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8246665
• LogD (pH = 7.4): -0.84951484
• Log P: 2.4115834
• 摩尔折射率: 119.5804 cm^3
• 极化性: 47.107483 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.56
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10