(1-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 785990
• 分子式: C23H36FN3O
• 平均质量: 389.5498432
• 单一同位素质量: 389.28424101
• SMILES: N1(CC(N2CCC(CC2)CO)CCC1)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C23H36FN3O/c1-18-15-20(24)4-5-23(18)26-13-8-21(9-14-26)27-10-2-3-22(16-27)25-11-6-19(17-28)7-12-25/h4-5,15,19,21-22,28H,2-3,6-14,16-17H2,1H3
• InChIKey: PBDBPDGNMMPFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: [1''-(4-fluoro-2-methylphenyl)-1,3':1',4''-terpiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1228306
• LogD (pH = 7.4): 0.45664853
• Log P: 3.0270886
• 摩尔折射率: 114.9679 cm^3
• 极化性: 43.833626 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.18
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4