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

• ChemBase编号: 650458
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N(CC(=O)NCc1ccc(c2ccccc2)cc1)(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-24(20-11-13-22-14-12-20)16-21(25)23-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20,22H,11-16H2,1H3,(H,23,25)
• InChIKey: ZVRKTNYHBAAGPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2199965
• LogD (pH = 7.4): -0.65164524
• Log P: 2.100343
• 摩尔折射率: 102.6968 cm^3
• 极化性: 41.46503 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: 3.02
• LOG S: -4.24
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6