1-{1-[(2-fluoro-3-methylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 787662
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(c(ccc2)C)F)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1F)C
• InChI: InChI=1S/C22H34FN3O2/c1-17-5-3-6-18(21(17)23)15-25-12-8-20(9-13-25)26-11-4-7-19(16-26)22(27)24-10-14-28-2/h3,5-6,19-20H,4,7-16H2,1-2H3,(H,24,27)
• InChIKey: YTGHKLBAUNWEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluoro-3-methylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2-fluoro-3-methylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(2-fluoro-3-methylbenzyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.83795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2679386
• LogD (pH = 7.4): -0.49128723
• Log P: 2.1963482
• 摩尔折射率: 111.2997 cm^3
• 极化性: 42.86483 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.0
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7