4-ethyl-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 429309
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: C1(=O)N(CCN(Cc2sc(cc2)CN2CCCCC2)CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C18H29N3OS/c1-2-21-13-12-20(11-8-18(21)22)15-17-7-6-16(23-17)14-19-9-4-3-5-10-19/h6-7H,2-5,8-15H2,1H3
• InChIKey: URGYLSCJYCGNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-ethyl-1-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1491194
• LogD (pH = 7.4): 0.17653924
• Log P: 2.292415
• 摩尔折射率: 97.1386 cm^3
• 极化性: 37.56087 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -0.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4