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

• ChemBase编号: 861356
• 分子式: C19H35N5
• 平均质量: 333.5147
• 单一同位素质量: 333.28924615
• SMILES: n1n(cc(n1)CN1C(CCC1)(C)C)C1CCN(CC1)CC(CC)C
• Canonical SMILES: CCC(CN1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C)C
• InChI: InChI=1S/C19H35N5/c1-5-16(2)13-22-11-7-18(8-12-22)24-15-17(20-21-24)14-23-10-6-9-19(23,3)4/h15-16,18H,5-14H2,1-4H3
• InChIKey: DMGXKJLCRSRQQJ-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-(2-methylbutyl)piperidine
• IUPAC传统名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-(2-methylbutyl)piperidine
• 别名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(2-methylbutyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8385782
• LogD (pH = 7.4): -0.04328385
• Log P: 2.8617258
• 摩尔折射率: 111.7332 cm^3
• 极化性: 39.08403 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.2
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 10