1-(4-chloro-3-methylbenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 422169
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)c1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)Cl)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H22ClN3O/c1-15-13-17(3-4-18(15)20)19(24)23-10-2-9-22(11-12-23)14-16-5-7-21-8-6-16/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: VCQIHVQPPKREQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-methylbenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-3-methylbenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(4-chloro-3-methylbenzoyl)-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90433323
• LogD (pH = 7.4): 2.5006192
• Log P: 2.8025844
• 摩尔折射率: 98.147 cm^3
• 极化性: 37.32848 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.94
• LOG S: -2.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3