2-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 427642
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N5O2/c25-18(16-4-1-8-22(14-16)15-17-5-2-13-26-17)23-9-11-24(12-10-23)19-20-6-3-7-21-19/h2-3,5-7,13,16H,1,4,8-12,14-15H2
• InChIKey: ZRAOFWSNYDHAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 2-(4-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5883425
• LogD (pH = 7.4): 0.15348242
• Log P: 1.3378323
• 摩尔折射率: 99.994 cm^3
• 极化性: 37.684353 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.2
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4