(3R,5S)-5-(morpholine-4-carbonyl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 478109
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H25N5O4/c25-17(21-9-12-1-2-15-16(7-12)23-19(27)22-15)13-8-14(11-20-10-13)18(26)24-3-5-28-6-4-24/h1-2,7,13-14,20H,3-6,8-11H2,(H,21,25)(H2,22,23,27)/t13-,14+/m1/s1
• InChIKey: BROLSZDVTWFHQM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(morpholine-4-carbonyl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(morpholine-4-carbonyl)-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: (3R*,5S*)-5-(morpholin-4-ylcarbonyl)-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.703637
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.8849676
• LogD (pH = 7.4): -2.4088619
• Log P: -0.8499292
• 摩尔折射率: 104.9656 cm^3
• 极化性: 39.10565 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.97
• LOG S: -2.51
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 4