1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 722448
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H27FN4O2/c1-23(2)9-13-7-14(12-25)11-24(10-13)19(26)6-5-18-21-16-4-3-15(20)8-17(16)22-18/h3-4,8,13-14,25H,5-7,9-12H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
• InChIKey: GWZGNRMPYFFWDU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.902508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1319356
• LogD (pH = 7.4): -1.6106126
• Log P: 0.48935747
• 摩尔折射率: 98.6063 cm^3
• 极化性: 39.022465 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.78
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6