1-methyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}azepane

• ChemBase编号: 314985
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H29N5O/c1-19-8-5-3-4-6-15(19)17(23)22-12-10-21(11-13-22)14-16-18-7-9-20(16)2/h7,9,15H,3-6,8,10-14H2,1-2H3
• InChIKey: WYYLKYFIOPNCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}azepane
• IUPAC传统名: 1-methyl-2-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}azepane
• 别名: 1-methyl-2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8226826
• LogD (pH = 7.4): -0.5014655
• Log P: 0.56541854
• 摩尔折射率: 92.0178 cm^3
• 极化性: 35.64557 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.38
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3