3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 405900
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C18H26N6O2/c1-26-12-11-22-10-7-19-16(22)14-5-4-8-23(13-14)18(25)17-21-20-15-6-2-3-9-24(15)17/h7,10,14H,2-6,8-9,11-13H2,1H3
• InChIKey: AMTHAADWCCHYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46359324
• LogD (pH = 7.4): 0.16725716
• Log P: 0.19507878
• 摩尔折射率: 99.3896 cm^3
• 极化性: 36.668015 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.65
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5