N-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 730332
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: N1(CC(C(=O)NCc2ccc(F)cc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O/c1-22-11-8-18(9-12-22)23-10-2-3-16(14-23)19(24)21-13-15-4-6-17(20)7-5-15/h4-7,16,18H,2-3,8-14H2,1H3,(H,21,24)
• InChIKey: BDFQPQRQOLZGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(4-fluorobenzyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.126976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3984437
• LogD (pH = 7.4): -1.2453997
• Log P: 1.7299021
• 摩尔折射率: 95.215 cm^3
• 极化性: 36.719517 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4