1-{5-methoxy-2-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 710201
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN1CC=C(CC1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN1CCC(=CC1)C
• InChI: InChI=1S/C22H35N3O3/c1-18-6-8-24(9-7-18)15-19-4-5-21(27-3)14-22(19)28-17-20(26)16-25-12-10-23(2)11-13-25/h4-6,14,20,26H,7-13,15-17H2,1-3H3
• InChIKey: QYZBMPLSVMLRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-2-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{5-methoxy-2-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1004536
• LogD (pH = 7.4): 0.39533433
• Log P: 1.7224424
• 摩尔折射率: 114.9454 cm^3
• 极化性: 44.64556 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: 1.88
• LOG S: -2.64
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8