3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 611399
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1nc(cn1CC1CN(Cc2n(ccn2)C)CCC1)C1CCCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC(C1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H28N6/c1-22-10-8-19-18(22)14-23-9-4-5-15(11-23)12-24-13-17(20-21-24)16-6-2-3-7-16/h8,10,13,15-16H,2-7,9,11-12,14H2,1H3
• InChIKey: UUWKMXYFRHENBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42654318
• LogD (pH = 7.4): 1.9334742
• Log P: 2.252343
• 摩尔折射率: 106.4725 cm^3
• 极化性: 36.436646 Å^3
• 极化表面积: 51.77 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: 2.02
• LOG S: -2.31
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5