1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 402311
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc[nH]c3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H31N5O/c25-19(23-7-1-2-8-23)16-4-3-9-24(13-16)18-5-10-22(11-6-18)14-17-12-20-15-21-17/h12,15-16,18H,1-11,13-14H2,(H,20,21)
• InChIKey: LNBGFJXBLAMUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(1H-imidazol-4-ylmethyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 12.909215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0078897
• LogD (pH = 7.4): -2.4244752
• Log P: 0.17967567
• 摩尔折射率: 99.8689 cm^3
• 极化性: 38.680134 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.1
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4