1-{5-methoxy-2-[(4-methoxypiperidin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 558358
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1ccc(cc1OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C22H37N3O4/c1-23-10-12-25(13-11-23)16-19(26)17-29-22-14-21(28-3)5-4-18(22)15-24-8-6-20(27-2)7-9-24/h4-5,14,19-20,26H,6-13,15-17H2,1-3H3
• InChIKey: DCZKHBJIEBLRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-2-[(4-methoxypiperidin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-methoxy-2-[(4-methoxypiperidin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{5-methoxy-2-[(4-methoxy-1-piperidinyl)methyl]phenoxy}-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2582536
• LogD (pH = 7.4): -0.7199324
• Log P: 0.7959153
• 摩尔折射率: 116.0343 cm^3
• 极化性: 45.575886 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 0.0
• LOG S: 0.24
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 7