4-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 441524
• 分子式: C23H34ClN3O3
• 平均质量: 435.98736
• 单一同位素质量: 435.22886964
• SMILES: C(=O)(N1CCN(C=O)CCC1)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H34ClN3O3/c1-23(2,3)16-25-11-7-19(8-12-25)30-21-6-5-18(15-20(21)24)22(29)27-10-4-9-26(17-28)13-14-27/h5-6,15,17,19H,4,7-14,16H2,1-3H3
• InChIKey: NANMTIQBZPYJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane-1-carbaldehyde
• 别名: 4-(3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8225473
• LogD (pH = 7.4): 0.6876328
• Log P: 2.4519968
• 摩尔折射率: 120.4874 cm^3
• 极化性: 46.481125 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5