(3R,5S)-1-benzyl-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 744422
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@@H](CN(C1)Cc1ccccc1)CN1CCN(CC1)C)C
• InChI: InChI=1S/C23H38N4O/c1-19(2)14-24-23(28)22-13-21(16-26-11-9-25(3)10-12-26)17-27(18-22)15-20-7-5-4-6-8-20/h4-8,19,21-22H,9-18H2,1-3H3,(H,24,28)/t21-,22-/m1/s1
• InChIKey: HZFQOGHEYLFOQO-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-isobutyl-5-[(4-methyl-1-piperazinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.051762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.587111
• LogD (pH = 7.4): -0.5891721
• Log P: 2.3304143
• 摩尔折射率: 117.3701 cm^3
• 极化性: 45.98916 Å^3
• 极化表面积: 38.82 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: 1.84
• LOG S: -1.19
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6