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

• ChemBase编号: 508742
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N1(C(=O)CCc2sccc2)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCc1cccs1
• InChI: InChI=1S/C18H23N3OS/c1-15-14-19-8-7-17(15)20-9-3-10-21(12-11-20)18(22)6-5-16-4-2-13-23-16/h2,4,7-8,13-14H,3,5-6,9-12H2,1H3
• InChIKey: XFEFHVAPQFUFOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7183363
• LogD (pH = 7.4): 1.7785348
• Log P: 2.7028022
• 摩尔折射率: 94.9244 cm^3
• 极化性: 35.78642 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4