N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 779862
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C19H21N5O2S/c25-19(24-9-7-14(8-10-24)18-20-13-21-23-18)22-15-3-5-17(6-4-15)27-12-16-2-1-11-26-16/h1-6,11,13-14H,7-10,12H2,(H,22,25)(H,20,21,23)
• InChIKey: QAWGLCKTZLUKDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.889246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7916247
• LogD (pH = 7.4): 1.7905937
• Log P: 1.7918595
• 摩尔折射率: 108.7646 cm^3
• 极化性: 39.87046 Å^3
• 极化表面积: 87.05 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.93
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5