3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 468293
• 分子式: C16H23ClN6O2
• 平均质量: 366.84582
• 单一同位素质量: 366.15710169
• SMILES: n1c(n[nH]c1CCC(=O)N1CC(c2n(ccn2)CCOC)CCC1)Cl
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H23ClN6O2/c1-25-10-9-22-8-6-18-15(22)12-3-2-7-23(11-12)14(24)5-4-13-19-16(17)21-20-13/h6,8,12H,2-5,7,9-11H2,1H3,(H,19,20,21)
• InChIKey: RGXPXRHBEOOYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 8.378884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.035533447
• LogD (pH = 7.4): 0.62433076
• Log P: 0.6947024
• 摩尔折射率: 96.3456 cm^3
• 极化性: 36.11981 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.34
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7