1-[2-methoxy-6-({[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 593684
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCC2CCN(CC2)C)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCC1CCN(CC1)C
• InChI: InChI=1S/C22H37N3O4/c1-24-8-6-18(7-9-24)14-23-15-19-4-3-5-21(27-2)22(19)29-17-20(26)16-25-10-12-28-13-11-25/h3-5,18,20,23,26H,6-17H2,1-2H3
• InChIKey: FHNLZQBUXPXCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-({[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-6-({[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-6-({[(1-methyl-4-piperidinyl)methyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078617
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.6662416
• LogD (pH = 7.4): -3.1122525
• Log P: 0.8734681
• 摩尔折射率: 115.5576 cm^3
• 极化性: 45.577465 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.94
• LOG S: -0.01
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 9