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

• ChemBase编号: 652762
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(Cc2cc(OCC(CN3CCN(CC3)C)O)c(cc2)OC)CCC(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN1CCC(CC1)C
• InChI: InChI=1S/C22H37N3O3/c1-18-6-8-24(9-7-18)15-19-4-5-21(27-3)22(14-19)28-17-20(26)16-25-12-10-23(2)11-13-25/h4-5,14,18,20,26H,6-13,15-17H2,1-3H3
• InChIKey: OIVVZLATIZNPNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5252666
• LogD (pH = 7.4): -0.016680708
• Log P: 1.9721144
• 摩尔折射率: 114.2494 cm^3
• 极化性: 44.886703 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -0.95
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7