3-(1H-1,3-benzodiazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 485504
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H29N3O3/c1-16-14-23(11-9-21(16,26)17-7-12-27-13-8-17)20(25)6-10-24-15-22-18-4-2-3-5-19(18)24/h2-5,15-17,26H,6-14H2,1H3/t16-,21+/m1/s1
• InChIKey: IJUORLYHZXDZGC-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(1H-benzimidazol-1-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67739385
• LogD (pH = 7.4): 0.975213
• Log P: 0.98152435
• 摩尔折射率: 103.5886 cm^3
• 极化性: 41.485836 Å^3
• 极化表面积: 67.59 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: 1.68
• LOG S: -3.34
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4