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

• ChemBase编号: 575967
• 分子式: C19H24FN5O3
• 平均质量: 389.4239632
• 单一同位素质量: 389.18631787
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H24FN5O3/c20-14-1-2-15-16(8-14)24-17(23-15)11-22-18(26)12-7-13(10-21-9-12)19(27)25-3-5-28-6-4-25/h1-2,8,12-13,21H,3-7,9-11H2,(H,22,26)(H,23,24)/t12-,13-/m1/s1
• InChIKey: KZYYJQHARVFPBT-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.533398
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6832407
• LogD (pH = 7.4): -2.0808187
• Log P: -0.5199662
• 摩尔折射率: 99.4827 cm^3
• 极化性: 39.620495 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 0.08
• LOG S: -3.42
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4