1-(4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)hexan-1-one

• ChemBase编号: 461930
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1n(cc(n1)CN1C(CCC1)(C)C)C1CCN(C(=O)CCCCC)CC1
• Canonical SMILES: CCCCCC(=O)N1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C20H35N5O/c1-4-5-6-8-19(26)23-13-9-18(10-14-23)25-16-17(21-22-25)15-24-12-7-11-20(24,2)3/h16,18H,4-15H2,1-3H3
• InChIKey: YWQJIHNUMBBILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)hexan-1-one
• IUPAC传统名: 1-(4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)hexan-1-one
• 别名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-hexanoylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13739377
• LogD (pH = 7.4): 1.8726875
• Log P: 2.4339902
• 摩尔折射率: 116.0891 cm^3
• 极化性: 40.680763 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7