1-(3-methylpyridin-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 490764
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: N1(c2c(cncc2)C)CCN(Cc2cscc2)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C16H21N3S/c1-14-11-17-5-3-16(14)19-7-2-6-18(8-9-19)12-15-4-10-20-13-15/h3-5,10-11,13H,2,6-9,12H2,1H3
• InChIKey: FLLRLKFEVAQNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-(3-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0913684
• LogD (pH = 7.4): 0.7147383
• Log P: 2.789033
• 摩尔折射率: 86.0048 cm^3
• 极化性: 32.418427 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.62
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3