2-[1-(2-phenylethyl)piperidin-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 456942
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O/c25-20-18-17(9-4-11-21-20)22-19(23-18)16-8-5-12-24(14-16)13-10-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,21,25)(H,22,23)
• InChIKey: LTVWPQFNGGRMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-phenylethyl)piperidin-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[1-(2-phenylethyl)piperidin-3-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[1-(2-phenylethyl)piperidin-3-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.696993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9996535
• LogD (pH = 7.4): 0.399484
• Log P: 1.9136218
• 摩尔折射率: 99.9386 cm^3
• 极化性: 37.90524 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4