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

• ChemBase编号: 383005
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: n1n(cc(n1)CN1C(CCC1)(C)C)C1CCN(CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C)C
• InChI: InChI=1S/C19H33N5/c1-16(2)6-11-22-12-7-18(8-13-22)24-15-17(20-21-24)14-23-10-5-9-19(23,3)4/h6,15,18H,5,7-14H2,1-4H3
• InChIKey: DIGSFXDYWDDINV-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-(3-methylbut-2-en-1-yl)piperidine
• IUPAC传统名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-(3-methylbut-2-en-1-yl)piperidine
• 别名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(3-methylbut-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): -2.787511
• LogD (pH = 7.4): 0.6274172
• Log P: 2.5341
• 摩尔折射率: 112.5062 cm^3
• 极化性: 38.84541 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.95
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9