1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 714524
• 分子式: C21H36N4
• 平均质量: 344.53734
• 单一同位素质量: 344.29399717
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1C(CCN2CCCC2)CCCC1
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C21H36N4/c1-2-8-18(7-1)15-21-22-16-19(23-21)17-25-13-4-3-9-20(25)10-14-24-11-5-6-12-24/h16,18,20H,1-15,17H2,(H,22,23)
• InChIKey: GRZRUDPRBVEAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.259345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.484823
• LogD (pH = 7.4): 0.6286542
• Log P: 3.2527792
• 摩尔折射率: 104.888 cm^3
• 极化性: 41.096844 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.26
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7