N-[(3-{[(2S,5R)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}phenyl)methyl]propanamide

• ChemBase编号: 857395
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C[C@@H]2O[C@H](Cc3cc(CNC(=O)CC)ccc3)CC2)CCN(CC1)C
• Canonical SMILES: CCC(=O)NCc1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-21(25)22-15-18-6-4-5-17(13-18)14-19-7-8-20(26-19)16-24-11-9-23(2)10-12-24/h4-6,13,19-20H,3,7-12,14-16H2,1-2H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: GCRKSOBJTNJGES-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-{[(2S,5R)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}phenyl)methyl]propanamide
• IUPAC传统名: N-[(3-{[(2S,5R)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}phenyl)methyl]propanamide
• 别名: N-[3-({(2S*,5R*)-5-[(4-methylpiperazin-1-yl)methyl]tetrahydrofuran-2-yl}methyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.775356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60525584
• LogD (pH = 7.4): 1.1620494
• Log P: 2.1739304
• 摩尔折射率: 105.8748 cm^3
• 极化性: 41.369156 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: 0.49
• LOG S: -2.24
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7