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

• ChemBase编号: 425258
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)C2CCN(Cc3occc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H27N5O2/c1-22-14-20-21-18(22)15-6-10-24(11-7-15)19(25)16-4-8-23(9-5-16)13-17-3-2-12-26-17/h2-3,12,14-16H,4-11,13H2,1H3
• InChIKey: SLRGXSOSSCQRCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4434216
• LogD (pH = 7.4): -0.66948545
• Log P: 0.22593068
• 摩尔折射率: 101.2937 cm^3
• 极化性: 37.875217 Å^3
• 极化表面积: 67.4 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: 0
• Log P: 0.58
• LOG S: -2.3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4