2-[(1-cyclopentylpiperidin-4-yl)methyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 533585
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c12c([nH]c(n1)CC1CCN(CC1)C1CCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CC1CCN(CC1)C1CCCC1)(C)C
• InChI: InChI=1S/C20H32N4O/c1-20(2)12-16-18(19(25)21-13-20)23-17(22-16)11-14-7-9-24(10-8-14)15-5-3-4-6-15/h14-15H,3-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: CIFAYCXVZAXDTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.008087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0127006
• LogD (pH = 7.4): -0.14782055
• Log P: 1.9736164
• 摩尔折射率: 100.583 cm^3
• 极化性: 38.70881 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.25
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3