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

• ChemBase编号: 819424
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2cc(sc2)CC)CC1
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N4OS/c1-2-16-12-15(13-25-16)19(24)22-10-7-14(8-11-22)18-21-20-17-6-4-3-5-9-23(17)18/h12-14H,2-11H2,1H3
• InChIKey: UOEZDUPOWHAJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethylthiophene-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(5-ethylthiophene-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(5-ethyl-3-thienyl)carbonyl]-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): 2.9183328
• LogD (pH = 7.4): 2.9188297
• Log P: 2.9188359
• 摩尔折射率: 102.4585 cm^3
• 极化性: 37.7741 Å^3
• 极化表面积: 51.02 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: 2.46
• LOG S: -3.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3