1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 345963
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H29FN4O2/c1-14-12-26(13-15(2)28-14)17-7-9-25(10-8-17)21(27)6-5-20-23-18-4-3-16(22)11-19(18)24-20/h3-4,11,14-15,17H,5-10,12-13H2,1-2H3,(H,23,24)/t14-,15+
• InChIKey: LTMYAENGBFQKHW-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: 2-(3-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-3-oxopropyl)-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.900933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0905243
• LogD (pH = 7.4): 0.90871346
• Log P: 1.6319987
• 摩尔折射率: 105.4977 cm^3
• 极化性: 42.04786 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.12
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4