4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 747185
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(n(c(nc1)C)C)CN1CCC(Cn2nnc(c2)C2CCCC2)CC1
• Canonical SMILES: Cn1c(cnc1C)CN1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C19H30N6/c1-15-20-11-18(23(15)2)13-24-9-7-16(8-10-24)12-25-14-19(21-22-25)17-5-3-4-6-17/h11,14,16-17H,3-10,12-13H2,1-2H3
• InChIKey: PMXFIFBVWDWQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-[(2,3-dimethylimidazol-4-yl)methyl]piperidine
• 别名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.620322
• LogD (pH = 7.4): 1.3013725
• Log P: 2.1806858
• 摩尔折射率: 111.5625 cm^3
• 极化性: 38.199448 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: 1.88
• LOG S: -2.29
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5