N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 775703
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: C1(c2cc(F)ccc2)(CNC2CCN(Cc3ncccc3)CC2)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOC1)CNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H28FN3O/c23-19-5-3-4-18(14-19)22(9-13-27-17-22)16-25-20-7-11-26(12-8-20)15-21-6-1-2-10-24-21/h1-6,10,14,20,25H,7-9,11-13,15-17H2
• InChIKey: XQBIKJVTGGPQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-1-(2-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6632954
• LogD (pH = 7.4): -0.49869403
• Log P: 2.2098327
• 摩尔折射率: 105.326 cm^3
• 极化性: 41.13451 Å^3
• 极化表面积: 37.39 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.24
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6