N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 843230
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C22H29N3O3/c1-15-9-20(28-25-15)12-19-13-27-14-21(19)24-22(26)18-4-2-3-17(11-18)10-16-5-7-23-8-6-16/h2-4,9,11,16,19,21,23H,5-8,10,12-14H2,1H3,(H,24,26)/t19-,21+/m1/s1
• InChIKey: XSMSRVGRVGFOCH-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.106777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4154443
• LogD (pH = 7.4): -0.9585285
• Log P: 1.8161275
• 摩尔折射率: 108.8426 cm^3
• 极化性: 41.44361 Å^3
• 极化表面积: 76.39 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.51
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 6