[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 315993
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)OCCO2)Cc1cccc(c1)F
• InChI: InChI=1S/C22H26FNO3/c23-19-3-1-2-17(12-19)14-22(16-25)6-8-24(9-7-22)15-18-4-5-20-21(13-18)27-11-10-26-20/h1-5,12-13,25H,6-11,14-16H2
• InChIKey: FKFVFYIKLNQRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-fluorobenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5706801
• LogD (pH = 7.4): 2.341286
• Log P: 3.3055108
• 摩尔折射率: 103.4109 cm^3
• 极化性: 39.95342 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.32
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5