N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methyl-2-[(4-methylphenyl)amino]propanamide

• ChemBase编号: 765739
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(C(Nc1ccc(cc1)C)(C)C)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)C(Nc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-12-4-6-14(7-5-12)20-17(2,3)16(22)19-10-13-8-9-18-11-15(13)21/h4-7,13,15,18,20-21H,8-11H2,1-3H3,(H,19,22)/t13-,15+/m0/s1
• InChIKey: BPPCEWFVWREFHB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methyl-2-[(4-methylphenyl)amino]propanamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methyl-2-[(4-methylphenyl)amino]propanamide
• 别名: N~1~-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2-methyl-N~2~-(4-methylphenyl)alaninamide

理论计算性质

JChem

• Acid pKa: 14.522702
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.2342074
• LogD (pH = 7.4): -1.0775605
• Log P: 0.9267043
• 摩尔折射率: 89.5408 cm^3
• 极化性: 34.272602 Å^3
• 极化表面积: 73.39 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: 4
• Log P: 0.39
• LOG S: -1.76
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5