3-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol

• ChemBase编号: 597894
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2cc(O)ccc2)CC2OCCC2)CC1
• Canonical SMILES: Oc1cccc(c1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN2O2/c26-25-9-2-1-6-22(25)18-27-12-10-20(11-13-27)16-28(19-24-8-4-14-30-24)17-21-5-3-7-23(29)15-21/h1-3,5-7,9,15,20,24,29H,4,8,10-14,16-19H2
• InChIKey: TZBHUTCVEKGOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 3-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol
• 别名: 3-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.66738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.569568
• LogD (pH = 7.4): 1.7429936
• Log P: 3.7919552
• 摩尔折射率: 119.9344 cm^3
• 极化性: 46.39887 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -3.38
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8