5-methyl-2-(methylamino)-N-{[1-(oxan-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 508807
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(C(=O)NCC2CCN(C3CCOCC3)CC2)c(ccc(c1)C)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)NCC1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-15-3-4-19(21-2)18(13-15)20(24)22-14-16-5-9-23(10-6-16)17-7-11-25-12-8-17/h3-4,13,16-17,21H,5-12,14H2,1-2H3,(H,22,24)
• InChIKey: MVLLZPHPLBRVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(methylamino)-N-{[1-(oxan-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 5-methyl-2-(methylamino)-N-{[1-(oxan-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: 5-methyl-2-(methylamino)-N-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.422475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3158607
• LogD (pH = 7.4): -0.2981212
• Log P: 2.1323547
• 摩尔折射率: 104.0127 cm^3
• 极化性: 38.923557 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 4.54
• LOG S: -5.6
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5