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

• ChemBase编号: 562998
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C22H28N4O/c1-17-15-23-10-8-21(17)25-11-4-12-26(14-13-25)22(27)20-6-3-2-5-19(20)18-7-9-24-16-18/h2-3,5-6,8,10,15,18,24H,4,7,9,11-14,16H2,1H3
• InChIKey: VQDJNOLJDCETTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[2-(pyrrolidin-3-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[2-(pyrrolidin-3-yl)benzoyl]-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-[2-(3-pyrrolidinyl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1155
• LogD (pH = 7.4): -1.690683
• Log P: 2.1036367
• 摩尔折射率: 109.9711 cm^3
• 极化性: 41.32344 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: 1.01
• LOG S: -2.72
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3