2-[methyl(piperidin-4-yl)amino]-N-[(1-phenylcyclohexyl)methyl]acetamide

• ChemBase编号: 689067
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N(CC(=O)NCC1(c2ccccc2)CCCCC1)(C1CCNCC1)C
• Canonical SMILES: O=C(CN(C1CCNCC1)C)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-24(19-10-14-22-15-11-19)16-20(25)23-17-21(12-6-3-7-13-21)18-8-4-2-5-9-18/h2,4-5,8-9,19,22H,3,6-7,10-17H2,1H3,(H,23,25)
• InChIKey: CXKDXLLSMVFFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-N-[(1-phenylcyclohexyl)methyl]acetamide
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-N-[(1-phenylcyclohexyl)methyl]acetamide
• 别名: N~2~-methyl-N~1~-[(1-phenylcyclohexyl)methyl]-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 15.955641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9660295
• LogD (pH = 7.4): -0.3973187
• Log P: 2.3547325
• 摩尔折射率: 103.1861 cm^3
• 极化性: 40.776623 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.62
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6