1-{1-[3-(1H-imidazol-1-yl)propyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 686676
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCn2cncc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)CCCn1cncc1
• InChI: InChI=1S/C21H35N5O/c27-21(25-11-1-2-12-25)19-5-3-13-26(17-19)20-6-14-23(15-7-20)9-4-10-24-16-8-22-18-24/h8,16,18-20H,1-7,9-15,17H2
• InChIKey: RKISGYYUCAZHHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.323623
• LogD (pH = 7.4): -2.6967816
• Log P: 0.45908734
• 摩尔折射率: 109.6296 cm^3
• 极化性: 42.28539 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.91
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6