1-(pyridin-4-ylmethyl)-4-(thiophen-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 483830
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: c1(cscc1)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: C1CN(CCN(C1)Cc1cscc1)Cc1ccncc1
• InChI: InChI=1S/C16H21N3S/c1-7-18(12-15-2-5-17-6-3-15)9-10-19(8-1)13-16-4-11-20-14-16/h2-6,11,14H,1,7-10,12-13H2
• InChIKey: PAHAECYOXNWANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)-4-(thiophen-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(pyridin-4-ylmethyl)-4-(thiophen-3-ylmethyl)-1,4-diazepane
• 别名: 1-(4-pyridinylmethyl)-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): -1.100326
• LogD (pH = 7.4): 0.6210844
• Log P: 2.1089644
• 摩尔折射率: 85.0777 cm^3
• 极化性: 32.88856 Å^3
• 极化表面积: 19.37 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: 1.34
• LOG S: -0.13
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4