N-(furan-2-ylmethyl)-4-[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 352292
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: n1n(cc(n1)CN1CCSCC1)C1CCN(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCSCC1)NCc1ccco1
• InChI: InChI=1S/C18H26N6O2S/c25-18(19-12-17-2-1-9-26-17)23-5-3-16(4-6-23)24-14-15(20-21-24)13-22-7-10-27-11-8-22/h1-2,9,14,16H,3-8,10-13H2,(H,19,25)
• InChIKey: BEQMQOOPEFQASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-[4-(thiomorpholin-4-ylmethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-(2-furylmethyl)-4-[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.209066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43367174
• LogD (pH = 7.4): 0.3070783
• Log P: 0.33280823
• 摩尔折射率: 116.9982 cm^3
• 极化性: 40.32762 Å^3
• 极化表面积: 79.43 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: 1
• Log P: 0.27
• LOG S: -3.59
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 5