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

• ChemBase编号: 355388
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC=C(CC1)C)Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CCC(=CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-18-7-9-23(10-8-18)15-19-3-5-21(6-4-19)26-17-20(25)16-24-13-11-22(2)12-14-24/h3-7,20,25H,8-17H2,1-2H3
• InChIKey: AUWKXKFHVUMMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{4-[(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: 14.078925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5957482
• LogD (pH = 7.4): -0.07087078
• Log P: 1.8801137
• 摩尔折射率: 108.4822 cm^3
• 极化性: 42.140045 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.6
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7