1-[4-(benzyloxy)piperidin-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one

• ChemBase编号: 445045
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1c(n[nH]c1CCC(=O)N1CCC(CC1)OCc1ccccc1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c18-17-19-15(20-21-17)6-7-16(23)22-10-8-14(9-11-22)24-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20,21)
• InChIKey: CBXXWJXDGAKFGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7728924
• LogD (pH = 7.4): 1.7309061
• Log P: 1.7734567
• 摩尔折射率: 94.4558 cm^3
• 极化性: 35.63523 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6