6-{[1-(4-fluorophenyl)piperidin-4-yl]amino}-2-methylheptan-2-ol

• ChemBase编号: 757059
• 分子式: C19H31FN2O
• 平均质量: 322.4606432
• 单一同位素质量: 322.24204184
• SMILES: N1(c2ccc(cc2)F)CCC(NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: CC(NC1CCN(CC1)c1ccc(cc1)F)CCCC(O)(C)C
• InChI: InChI=1S/C19H31FN2O/c1-15(5-4-12-19(2,3)23)21-17-10-13-22(14-11-17)18-8-6-16(20)7-9-18/h6-9,15,17,21,23H,4-5,10-14H2,1-3H3
• InChIKey: IVENCIQHXQGCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(4-fluorophenyl)piperidin-4-yl]amino}-2-methylheptan-2-ol
• IUPAC传统名: 6-{[1-(4-fluorophenyl)piperidin-4-yl]amino}-2-methylheptan-2-ol
• 别名: 6-{[1-(4-fluorophenyl)-4-piperidinyl]amino}-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.073100366
• LogD (pH = 7.4): 0.36766857
• Log P: 3.3132656
• 摩尔折射率: 94.7385 cm^3
• 极化性: 36.474075 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.21
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7