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

• ChemBase编号: 680158
• 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)NCCCC)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](CN2CCN(CC2)C)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H38N4O/c1-3-4-10-24-23(28)22-15-21(17-26-13-11-25(2)12-14-26)18-27(19-22)16-20-8-6-5-7-9-20/h5-9,21-22H,3-4,10-19H2,1-2H3,(H,24,28)/t21-,22-/m1/s1
• InChIKey: GSIAALZMHXTSJU-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.061642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5075152
• LogD (pH = 7.4): -0.5095764
• Log P: 2.41001
• 摩尔折射率: 117.4995 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6