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

• ChemBase编号: 536942
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1c([nH]c2c1cccc2)COCC(=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)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O3/c1-15-11-25(12-16(2)28-15)17-7-9-24(10-8-17)21(26)14-27-13-20-22-18-5-3-4-6-19(18)23-20/h3-6,15-17H,7-14H2,1-2H3,(H,22,23)/t15-,16+
• InChIKey: BYEXONJTUAGRND-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}ethanone
• 别名: 2-[(2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-2-oxoethoxy)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.186398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5886092
• LogD (pH = 7.4): 0.2480422
• Log P: 0.96829575
• 摩尔折射率: 106.926 cm^3
• 极化性: 43.08364 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.04
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5