1-[(3-fluorophenyl)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 709297
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)CCC(C(=O)NCC2(CCN(CC2)C)O)C1)Cc1cc(F)ccc1
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O3/c1-23-9-7-20(27,8-10-23)14-22-19(26)16-5-6-18(25)24(13-16)12-15-3-2-4-17(21)11-15/h2-4,11,16,27H,5-10,12-14H2,1H3,(H,22,26)
• InChIKey: WXCBWFJSFPQDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-[(4-hydroxy-1-methyl-4-piperidinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.236029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8816729
• LogD (pH = 7.4): -1.1343498
• Log P: 0.01166874
• 摩尔折射率: 101.0224 cm^3
• 极化性: 38.91108 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.14
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5