1-(1H-imidazol-4-ylmethyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 412123
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: n1c(c[nH]c1)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C15H26N4/c1-13(19-6-2-3-7-19)14-4-8-18(9-5-14)11-15-10-16-12-17-15/h10,12-14H,2-9,11H2,1H3,(H,16,17)
• InChIKey: WDDJJGDXEQHWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.911723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0411034
• LogD (pH = 7.4): -2.2346747
• Log P: 1.1874238
• 摩尔折射率: 79.2622 cm^3
• 极化性: 30.842503 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 1.03
• LOG S: -0.99
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4