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

• ChemBase编号: 530572
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1n(cc(n1)CN1C(CCC1)(C)C)C1CCN(C(=O)c2cocc2)CC1
• Canonical SMILES: O=C(c1cocc1)N1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2)7-3-8-23(19)12-16-13-24(21-20-16)17-4-9-22(10-5-17)18(25)15-6-11-26-14-15/h6,11,13-14,17H,3-5,7-10,12H2,1-2H3
• InChIKey: LXGKMPYUHPHBEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90242785
• LogD (pH = 7.4): 0.83286554
• Log P: 1.3941683
• 摩尔折射率: 110.8431 cm^3
• 极化性: 37.741302 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: 0.63
• LOG S: -2.34
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4