4-(thiophen-2-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)butan-1-one

• ChemBase编号: 778847
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCCc1cccs1
• InChI: InChI=1S/C20H28N4OS/c25-19(9-4-6-17-7-5-15-26-17)23-13-10-16(11-14-23)20-22-21-18-8-2-1-3-12-24(18)20/h5,7,15-16H,1-4,6,8-14H2
• InChIKey: PQTPCKPEVCWCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(thiophen-2-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 4-(thiophen-2-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)butan-1-one
• 别名: 3-{1-[4-(2-thienyl)butanoyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8296454
• LogD (pH = 7.4): 2.8301423
• Log P: 2.8301487
• 摩尔折射率: 106.0697 cm^3
• 极化性: 39.89106 Å^3
• 极化表面积: 51.02 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: 2.95
• LOG S: -4.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5