2-(dimethylamino)-2-(3-fluorophenyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}acetamide

• ChemBase编号: 685272
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C22H28FN3O2/c1-25(2)21(17-6-4-7-18(23)14-17)22(28)24-19-9-11-26(12-10-19)15-16-5-3-8-20(27)13-16/h3-8,13-14,19,21,27H,9-12,15H2,1-2H3,(H,24,28)
• InChIKey: PWZXAKNQNZNSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(3-hydroxybenzyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.438844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2330021
• LogD (pH = 7.4): 1.8184123
• Log P: 2.4264777
• 摩尔折射率: 109.4105 cm^3
• 极化性: 42.117207 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.34
• LOG S: -3.43
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6