1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 690180
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(n(ccn1)C)CN1CC(CN2CCCCC2)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H28N4/c1-18-11-7-17-16(18)14-20-10-5-6-15(13-20)12-19-8-3-2-4-9-19/h7,11,15H,2-6,8-10,12-14H2,1H3
• InChIKey: XPMVPRFDWFTCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1-piperidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7560337
• LogD (pH = 7.4): -1.3280636
• Log P: 1.4723448
• 摩尔折射率: 84.0915 cm^3
• 极化性: 32.605267 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.87
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4