{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 429943
• 分子式: C21H23ClFNO3
• 平均质量: 391.8636232
• 单一同位素质量: 391.1350495
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc2OCOc2cc1Cl)Cc1ccccc1F
• InChI: InChI=1S/C21H23ClFNO3/c22-17-9-20-19(26-14-27-20)8-16(17)11-24-7-3-6-21(12-24,13-25)10-15-4-1-2-5-18(15)23/h1-2,4-5,8-9,25H,3,6-7,10-14H2
• InChIKey: UPMWRUORZSHUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.13
• LOG S: -2.65
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.431329
• LogD (pH = 7.4): 3.9456618
• Log P: 4.175564
• 摩尔折射率: 102.8712 cm^3
• 极化性: 40.009304 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.060294
• 质子受体: 4
• 质子供体: 1