1-({3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}methyl)azepane

• ChemBase编号: 385468
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2cc(CN3CCCCCC3)ccc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C24H34N4O/c1-2-27-17-12-25-23(27)21-10-15-28(16-11-21)24(29)22-9-7-8-20(18-22)19-26-13-5-3-4-6-14-26/h7-9,12,17-18,21H,2-6,10-11,13-16,19H2,1H3
• InChIKey: UJVRDEFPILJCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}methyl)azepane
• IUPAC传统名: 1-({3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]phenyl}methyl)azepane
• 别名: 1-(3-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}benzyl)azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3852618
• LogD (pH = 7.4): 1.9534776
• Log P: 3.3623507
• 摩尔折射率: 119.0525 cm^3
• 极化性: 45.338924 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.96
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5