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

• ChemBase编号: 539831
• 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)NCCCC)C[C@@H](C1)CN1CCOCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@@H](CN(C1)Cc1nccn1C)CN1CCOCC1
• InChI: InChI=1S/C20H35N5O2/c1-3-4-5-22-20(26)18-12-17(13-24-8-10-27-11-9-24)14-25(15-18)16-19-21-6-7-23(19)2/h6-7,17-18H,3-5,8-16H2,1-2H3,(H,22,26)/t17-,18-/m1/s1
• InChIKey: NMTSREXSJLIWIR-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.856799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3473551
• LogD (pH = 7.4): -0.1774529
• Log P: 0.52276266
• 摩尔折射率: 107.7024 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -0.85
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6