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

• ChemBase编号: 683958
• 分子式: C20H40N4O
• 平均质量: 352.5578
• 单一同位素质量: 352.32021192
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](CN2CCN(CC2)C)C[C@H](C1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C20H40N4O/c1-16(2)11-21-20(25)19-10-18(14-24(15-19)12-17(3)4)13-23-8-6-22(5)7-9-23/h16-19H,6-15H2,1-5H3,(H,21,25)/t18-,19-/m1/s1
• InChIKey: GUASEGNWKXEABE-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.190044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1601067
• LogD (pH = 7.4): -1.7198924
• Log P: 1.8502444
• 摩尔折射率: 106.5017 cm^3
• 极化性: 41.907127 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: 1.43
• LOG S: -0.8
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5