1-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 628799
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(CC(COc2cc(CN(Cc3c(cncc3)C)C)ccc2)O)CCOCC1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cccc(c1)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H31N3O3/c1-18-13-23-7-6-20(18)15-24(2)14-19-4-3-5-22(12-19)28-17-21(26)16-25-8-10-27-11-9-25/h3-7,12-13,21,26H,8-11,14-17H2,1-2H3
• InChIKey: FISHMUASUMIQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[3-({methyl[(3-methyl-4-pyridinyl)methyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7824473
• LogD (pH = 7.4): 1.0751565
• Log P: 1.9470025
• 摩尔折射率: 111.6169 cm^3
• 极化性: 43.510403 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -0.97
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9