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

• ChemBase编号: 404634
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1n(cc(n1)CN1C(CCC1)(C)C)C1CCN(C/C(=C/CC)/C)CC1
• Canonical SMILES: CC/C=C(/CN1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C)\C
• InChI: InChI=1S/C20H35N5/c1-5-7-17(2)14-23-12-8-19(9-13-23)25-16-18(21-22-25)15-24-11-6-10-20(24,3)4/h7,16,19H,5-6,8-15H2,1-4H3/b17-7+
• InChIKey: QZOOGRDQLXDUSD-REZTVBANSA-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-[(2E)-2-methylpent-2-en-1-yl]piperidine
• IUPAC传统名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-[(2E)-2-methylpent-2-en-1-yl]piperidine
• 别名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-[(2E)-2-methylpent-2-en-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4302218
• LogD (pH = 7.4): 0.9338075
• Log P: 2.9786687
• 摩尔折射率: 117.1072 cm^3
• 极化性: 40.689827 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: 3.27
• LOG S: -3.5
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 10