1-(2-methylpyridin-4-yl)-4-[4-(piperidin-3-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 531937
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C23H30N4O/c1-18-16-22(9-11-25-18)26-12-3-13-27(15-14-26)23(28)20-7-5-19(6-8-20)21-4-2-10-24-17-21/h5-9,11,16,21,24H,2-4,10,12-15,17H2,1H3
• InChIKey: CVFDISVPIVBNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[4-(piperidin-3-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[4-(piperidin-3-yl)benzoyl]-1,4-diazepane
• 别名: 1-(2-methylpyridin-4-yl)-4-(4-piperidin-3-ylbenzoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.500104
• LogD (pH = 7.4): -1.5929383
• Log P: 2.1661541
• 摩尔折射率: 114.1224 cm^3
• 极化性: 43.166065 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3