2-(3-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 378657
• 分子式: C20H25FN2O
• 平均质量: 328.4237032
• 单一同位素质量: 328.19509165
• SMILES: N1(Cc2cc(ccc2)CCN)CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C20H25FN2O/c21-18-5-2-6-20(14-18)24-19-8-11-23(12-9-19)15-17-4-1-3-16(13-17)7-10-22/h1-6,13-14,19H,7-12,15,22H2
• InChIKey: QZKYOMUVZLEWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[4-(3-fluorophenoxy)-1-piperidinyl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7800138
• LogD (pH = 7.4): -0.32203636
• Log P: 3.1239853
• 摩尔折射率: 96.0297 cm^3
• 极化性: 37.227688 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.39
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 6