(3R,5S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 770381
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCC(C)C)C[C@@H](C1)CN1CCOCC1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)11-22-20(26)18-10-17(12-24-6-8-27-9-7-24)13-25(14-18)15-19-21-4-5-23(19)3/h4-5,16-18H,6-15H2,1-3H3,(H,22,26)/t17-,18-/m1/s1
• InChIKey: LXCAAHSJHTYJTM-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-isobutyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(4-morpholinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.846918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4269512
• LogD (pH = 7.4): -0.25704873
• Log P: 0.44316682
• 摩尔折射率: 107.573 cm^3
• 极化性: 41.865314 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.7
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6