1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 409807
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CCc2ncccc2)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C19H24N4O/c1-16-15-18(8-10-20-16)22-11-4-12-23(14-13-22)19(24)7-6-17-5-2-3-9-21-17/h2-3,5,8-10,15H,4,6-7,11-14H2,1H3
• InChIKey: GOGOCRXXOUHULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 1-(2-methyl-4-pyridinyl)-4-[3-(2-pyridinyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42998296
• LogD (pH = 7.4): -0.1894914
• Log P: 1.0641131
• 摩尔折射率: 94.8501 cm^3
• 极化性: 36.236107 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.61
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4