1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 633021
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(C(=O)CCCc2sccc2)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CCCc1cccs1
• InChI: InChI=1S/C19H25N3OS/c23-19(6-1-4-18-5-2-15-24-18)22-12-3-11-21(13-14-22)16-17-7-9-20-10-8-17/h2,5,7-10,15H,1,3-4,6,11-14,16H2
• InChIKey: BRMFMINJGCXNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 1-(4-pyridinylmethyl)-4-[4-(2-thienyl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42775324
• LogD (pH = 7.4): 2.0853515
• Log P: 2.4673023
• 摩尔折射率: 98.5983 cm^3
• 极化性: 38.0899 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.37
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6