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

• ChemBase编号: 474617
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C17H24N4S/c1-2-4-16-18-19-17(21(16)8-3-1)15-5-9-20(10-6-15)12-14-7-11-22-13-14/h7,11,13,15H,1-6,8-10,12H2
• InChIKey: PJLBVGAKVFEADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-3-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(thiophen-3-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(3-thienylmethyl)-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): -0.41158637
• LogD (pH = 7.4): 1.339229
• Log P: 2.4718108
• 摩尔折射率: 92.5491 cm^3
• 极化性: 34.592735 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.51
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3