1-(3,5-dimethylfuran-2-carbonyl)-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase编号: 451730
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CN3CC(CC3)(C)C)CC2)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)N1CCC(CC1)n1nnc(c1)CN1CCC(C1)(C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-11-16(2)28-19(15)20(27)25-8-5-18(6-9-25)26-13-17(22-23-26)12-24-10-7-21(3,4)14-24/h11,13,18H,5-10,12,14H2,1-4H3
• InChIKey: GNIHCAIQHIRCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylfuran-2-carbonyl)-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC传统名: 1-(3,5-dimethylfuran-2-carbonyl)-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine
• 别名: 1-(3,5-dimethyl-2-furoyl)-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15510929
• LogD (pH = 7.4): 1.7598886
• Log P: 2.0729742
• 摩尔折射率: 120.7242 cm^3
• 极化性: 41.26726 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: 1.63
• LOG S: -3.4
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4