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

• ChemBase编号: 697891
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H25N5O2/c24-18(23-8-5-14(6-9-23)17-19-13-20-21-17)15-3-1-7-22(11-15)12-16-4-2-10-25-16/h2,4,10,13-15H,1,3,5-9,11-12H2,(H,19,20,21)
• InChIKey: FMBANSGEZNVJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(2-furylmethyl)-3-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 7.804814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7678294
• LogD (pH = 7.4): -1.1409587
• Log P: -0.62436175
• 摩尔折射率: 96.243 cm^3
• 极化性: 36.118065 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.18
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4